tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride

C23H42Cl2F4N4O8S2 — CID 158472539

IUPACtert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride
SMILESC.C.CC(C)(C)OC(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.Cl.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
InChIInChI=1S/C13H20F2N2O5S.C8H12F2N2O3S.2CH4.2ClH/c1-12(2,3)22-11(19)16-13(6-8(13)9(14)15)10(18)17-23(20,21)7-4-5-7;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;;;;/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,18);4-6H,1-3,11H2,(H,12,13);2*1H4;2*1H/t8-,13+;5-,8+;;;;/m00..../s1
InChIKeyPIXVMVMOWBLKEI-GEMOUVRRSA-N
MW713.64 g/mol
LogP2.84
Rot. Bonds9

About tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride

tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride (PubChem CID 158472539) has the molecular formula C23H42Cl2F4N4O8S2 and a molecular weight of 713.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride
PubChem CID158472539
Molecular FormulaC23H42Cl2F4N4O8S2
Molecular Weight713.64 g/mol
Exact Mass712.18
IUPAC Nametert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride
SMILESC.C.CC(C)(C)OC(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.Cl.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
InChIInChI=1S/C13H20F2N2O5S.C8H12F2N2O3S.2CH4.2ClH/c1-12(2,3)22-11(19)16-13(6-8(13)9(14)15)10(18)17-23(20,21)7-4-5-7;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;;;;/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,18);4-6H,1-3,11H2,(H,12,13);2*1H4;2*1H/t8-,13+;5-,8+;;;;/m00..../s1
InChIKeyPIXVMVMOWBLKEI-GEMOUVRRSA-N
XLogP2.84
TPSA190.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.64
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
tert-butyl 2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]acetate;trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 158041635
trans-(1R,2R)-1-amino-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride
CID 118159958
trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 118183999
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 162265865
1-[(1R,2R)-1-amino-2-(difluoromethyl)cyclopropyl]ethanone
CID 89174595
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 161446538
(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 157336305
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride (CID 158472539) is tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride is C.C.CC(C)(C)OC(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.Cl.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride?
The InChIKey is PIXVMVMOWBLKEI-GEMOUVRRSA-N. The full InChI is InChI=1S/C13H20F2N2O5S.C8H12F2N2O3S.2CH4.2ClH/c1-12(2,3)22-11(19)16-13(6-8(13)9(14)15)10(18)17-23(20,21)7-4-5-7;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;;;;/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,18);4-6H,1-3,11H2,(H,12,13);2*1H4;2*1H/t8-,13+;5-,8+;;;;/m00..../s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride?
tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride has a molecular weight of 713.64 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 158472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).