trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid

C12H21NO4 — CID 154279846

IUPACtrans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8(9)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyNDCOIJTWKHLMQG-IUCAKERBSA-N
MW243.30 g/mol
LogP2.11
Rot. Bonds2

About trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 154279846) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID154279846
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8(9)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyNDCOIJTWKHLMQG-IUCAKERBSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate
CID 102254657
tert-butyl N-(8-bicyclo[3.2.1]octanyl)-N-methylcarbamate
CID 141044538
tert-butyl N-methyl-N-(3-methylpiperidin-4-yl)carbamate
CID 53415355
tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate
CID 58332169
tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
CID 154432366
2-[methyl-(2-methylcyclohexyl)amino]cyclopentane-1-carboxylic acid
CID 63073672
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
CID 158865986
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
cis-(1S,2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 170917274
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
2-[2-hydroxyethyl(methyl)amino]cyclopentane-1-carboxylic acid
CID 83817695

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid (CID 154279846) is trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid is CN(C(=O)OC(C)(C)C)[C@H]1CCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is NDCOIJTWKHLMQG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8(9)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 154279846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).