trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid

C15H19NO4 — CID 167717134

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)11(12(15)13(17)18)8-16-14(19)20-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1
InChIKeyTWJCMOZQMXRKJU-RYUDHWBXSA-N
MW277.32 g/mol
LogP2.27
Rot. Bonds5

About trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid (PubChem CID 167717134) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid
PubChem CID167717134
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)11(12(15)13(17)18)8-16-14(19)20-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1
InChIKeyTWJCMOZQMXRKJU-RYUDHWBXSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(2S)-6,6-dimethylmorpholin-2-yl]methyl]carbamate
CID 154726666
benzyl N-chlorocarbamate
CID 2755304

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid (CID 167717134) is trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1CNC(=O)OCc1ccccc1.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is TWJCMOZQMXRKJU-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2)11(12(15)13(17)18)8-16-14(19)20-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167717134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).