tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate

C15H22N2O4S — CID 99999101

IUPACtert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22N2O4S/c1-14(2,3)21-13(18)17-15(10-16)9-12(15)22(19,20)11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3,(H,17,18)/t12-,15-/m0/s1
InChIKeyKIAYRNFCCBEVHG-WFASDCNBSA-N
MW326.42 g/mol
LogP1.45
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate (PubChem CID 99999101) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
PubChem CID99999101
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nametert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22N2O4S/c1-14(2,3)21-13(18)17-15(10-16)9-12(15)22(19,20)11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3,(H,17,18)/t12-,15-/m0/s1
InChIKeyKIAYRNFCCBEVHG-WFASDCNBSA-N
XLogP1.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,2R)-1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 99998766
tert-butyl N-[1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 102568944
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-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
tert-butyl N-[3-(1-hydroxypropan-2-ylamino)-1-phenylcyclobutyl]carbamate
CID 167890298
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate (CID 99999101) is tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate?
The InChIKey is KIAYRNFCCBEVHG-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-14(2,3)21-13(18)17-15(10-16)9-12(15)22(19,20)11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3,(H,17,18)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate has a molecular weight of 326.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate is sourced from PubChem (CID 99999101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).