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

C25H37F4NO9S — CID 158041635

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC(C)(C)OC(=O)C[C@]1(C(=O)O)C[C@H]1C(F)F
InChIInChI=1S/C14H21F2NO5S.C11H16F2O4/c1-13(2,3)22-10(18)7-14(6-9(14)11(15)16)12(19)17-23(20,21)8-4-5-8;1-10(2,3)17-7(14)5-11(9(15)16)4-6(11)8(12)13/h8-9,11H,4-7H2,1-3H3,(H,17,19);6,8H,4-5H2,1-3H3,(H,15,16)/t9-,14+;6-,11+/m00/s1
InChIKeyFIKQFJAUWJYXMP-ZCDILCBISA-N
MW603.63 g/mol
LogP3.67
Rot. Bonds10

About 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

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 (PubChem CID 158041635) has the molecular formula C25H37F4NO9S and a molecular weight of 603.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158041635
Molecular FormulaC25H37F4NO9S
Molecular Weight603.63 g/mol
Exact Mass603.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC(C)(C)OC(=O)C[C@]1(C(=O)O)C[C@H]1C(F)F
InChIInChI=1S/C14H21F2NO5S.C11H16F2O4/c1-13(2,3)22-10(18)7-14(6-9(14)11(15)16)12(19)17-23(20,21)8-4-5-8;1-10(2,3)17-7(14)5-11(9(15)16)4-6(11)8(12)13/h8-9,11H,4-7H2,1-3H3,(H,17,19);6,8H,4-5H2,1-3H3,(H,15,16)/t9-,14+;6-,11+/m00/s1
InChIKeyFIKQFJAUWJYXMP-ZCDILCBISA-N
XLogP3.67
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 161426600
tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate
CID 146732242
tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate
CID 58558877
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamic acid
CID 66896767
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
2-[(1S,3R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 58626989
tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 159326234
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]azanium
CID 140594460
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
(1S,4S)-N-cyclopropylsulfonylbicyclo[2.1.0]pentane-1-carboxamide
CID 163877486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC(C)(C)OC(=O)C[C@]1(C(=O)O)C[C@H]1C(F)F.
What is the InChIKey of 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?
The InChIKey is FIKQFJAUWJYXMP-ZCDILCBISA-N. The full InChI is InChI=1S/C14H21F2NO5S.C11H16F2O4/c1-13(2,3)22-10(18)7-14(6-9(14)11(15)16)12(19)17-23(20,21)8-4-5-8;1-10(2,3)17-7(14)5-11(9(15)16)4-6(11)8(12)13/h8-9,11H,4-7H2,1-3H3,(H,17,19);6,8H,4-5H2,1-3H3,(H,15,16)/t9-,14+;6-,11+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 603.63 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158041635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).