tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate

C18H28N2O4S — CID 124857430

IUPACtert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-6-25(22,23)15-14(13-9-7-12(2)8-10-13)18(15,11-19)20-16(21)24-17(3,4)5/h7-10,14-15H,6,11,19H2,1-5H3,(H,20,21)/t14-,15-,18+/m1/s1
InChIKeyCPCIUZYFGZHWEX-RKVPGOIHSA-N
MW368.50 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate

tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate (PubChem CID 124857430) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
PubChem CID124857430
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-6-25(22,23)15-14(13-9-7-12(2)8-10-13)18(15,11-19)20-16(21)24-17(3,4)5/h7-10,14-15H,6,11,19H2,1-5H3,(H,20,21)/t14-,15-,18+/m1/s1
InChIKeyCPCIUZYFGZHWEX-RKVPGOIHSA-N
XLogP2.12
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropyl]carbamate
CID 124857270
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124857273
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
tert-butyl N-[(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropyl]carbamate
CID 124857354
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate (CID 124857430) is tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate is CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The InChIKey is CPCIUZYFGZHWEX-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-6-25(22,23)15-14(13-9-7-12(2)8-10-13)18(15,11-19)20-16(21)24-17(3,4)5/h7-10,14-15H,6,11,19H2,1-5H3,(H,20,21)/t14-,15-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate?
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate has a molecular weight of 368.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 124857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).