tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate

C19H27F2N3O5S — CID 96541777

IUPACtert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@](C)(NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C1CC1
InChIInChI=1S/C19H27F2N3O5S/c1-18(2,3)29-17(26)22-11-19(4,12-8-9-12)24-16(25)23-13-6-5-7-14(10-13)30(27,28)15(20)21/h5-7,10,12,15H,8-9,11H2,1-4H3,(H,22,26)(H2,23,24,25)/t19-/m1/s1
InChIKeyUTTSRCKLRHFWCE-LJQANCHMSA-N
MW447.50 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate

tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate (PubChem CID 96541777) has the molecular formula C19H27F2N3O5S and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate
PubChem CID96541777
Molecular FormulaC19H27F2N3O5S
Molecular Weight447.50 g/mol
Exact Mass447.16
IUPAC Nametert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@](C)(NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C1CC1
InChIInChI=1S/C19H27F2N3O5S/c1-18(2,3)29-17(26)22-11-19(4,12-8-9-12)24-16(25)23-13-6-5-7-14(10-13)30(27,28)15(20)21/h5-7,10,12,15H,8-9,11H2,1-4H3,(H,22,26)(H2,23,24,25)/t19-/m1/s1
InChIKeyUTTSRCKLRHFWCE-LJQANCHMSA-N
XLogP3.50
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-2-cyclopropyl-2-[(4-methoxyphenyl)carbamoylamino]propyl]carbamate
CID 95975305
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95185510
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(3-fluorophenyl)urea
CID 111976013
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
tert-butyl N-[2-[(3-bromophenyl)methylamino]-2-cyclopropylpropyl]carbamate
CID 107252087
tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea
CID 96542049
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(1-methylsulfanylethyl)phenyl]urea
CID 71858486
tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate
CID 96541803
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate (CID 96541777) is tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate is CC(C)(C)OC(=O)NC[C@@](C)(NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate?
The InChIKey is UTTSRCKLRHFWCE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27F2N3O5S/c1-18(2,3)29-17(26)22-11-19(4,12-8-9-12)24-16(25)23-13-6-5-7-14(10-13)30(27,28)15(20)21/h5-7,10,12,15H,8-9,11H2,1-4H3,(H,22,26)(H2,23,24,25)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate?
tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate is sourced from PubChem (CID 96541777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).