[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

C12H15NO3 — CID 87668971

IUPAC[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESCc1cccc(C[C@H](NC(=O)O)[C@H]2CO2)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)6-10(11-7-16-11)13-12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyVQELRUJPUDNFAO-WDEREUQCSA-N
MW221.26 g/mol
LogP1.57
Rot. Bonds4

About [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (PubChem CID 87668971) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
PubChem CID87668971
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESCc1cccc(C[C@H](NC(=O)O)[C@H]2CO2)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)6-10(11-7-16-11)13-12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyVQELRUJPUDNFAO-WDEREUQCSA-N
XLogP1.57
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
CID 87489341
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
(1S)-N-methyl-2-(3-methylphenyl)-1-[(2S)-oxolan-2-yl]ethanamine
CID 124509379
(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125153012
(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine
CID 11008481
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
N-ethyl-1-(5-methyloxolan-3-yl)-2-(3-methylphenyl)ethanamine
CID 114825892
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3-methylphenyl)ethyl]hydrazine
CID 105230188
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]cyclobutanecarboxamide
CID 99832557

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (CID 87668971) is [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is Cc1cccc(C[C@H](NC(=O)O)[C@H]2CO2)c1.
What is the InChIKey of [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The InChIKey is VQELRUJPUDNFAO-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)6-10(11-7-16-11)13-12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid has a molecular weight of 221.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 87668971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).