[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid

C12H15NO4 — CID 67083581

IUPAC[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
SMILESCOC(=O)c1ccccc1C[C@H](C)NC(=O)O
InChIInChI=1S/C12H15NO4/c1-8(13-12(15)16)7-9-5-3-4-6-10(9)11(14)17-2/h3-6,8,13H,7H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyHCFGHJDCNJIBBY-QMMMGPOBSA-N
MW237.25 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid

[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid (PubChem CID 67083581) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
PubChem CID67083581
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
SMILESCOC(=O)c1ccccc1C[C@H](C)NC(=O)O
InChIInChI=1S/C12H15NO4/c1-8(13-12(15)16)7-9-5-3-4-6-10(9)11(14)17-2/h3-6,8,13H,7H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyHCFGHJDCNJIBBY-QMMMGPOBSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
methyl 2-(2,4-dihydroxypentyl)benzoate
CID 175609385
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl 2-[2-oxo-2-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]ethyl]benzoate
CID 97254848
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid (CID 67083581) is [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid is COC(=O)c1ccccc1C[C@H](C)NC(=O)O.
What is the InChIKey of [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid?
The InChIKey is HCFGHJDCNJIBBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(13-12(15)16)7-9-5-3-4-6-10(9)11(14)17-2/h3-6,8,13H,7H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid?
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid has a molecular weight of 237.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 67083581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).