(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid

C12H15NO4 — CID 144536072

IUPAC(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
SMILESCC(CC(=O)OCc1ccccc1)NC(=O)O
InChIInChI=1S/C12H15NO4/c1-9(13-12(15)16)7-11(14)17-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,15,16)
InChIKeyAANKPVOXFQRDRY-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.78
Rot. Bonds5

About (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid

(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid (PubChem CID 144536072) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
PubChem CID144536072
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
SMILESCC(CC(=O)OCc1ccccc1)NC(=O)O
InChIInChI=1S/C12H15NO4/c1-9(13-12(15)16)7-11(14)17-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,15,16)
InChIKeyAANKPVOXFQRDRY-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 4-amino-3-methylpentanoate
CID 174893438
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid?
The IUPAC name of (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid (CID 144536072) is (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid.
What is the SMILES notation for (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid?
The canonical SMILES for (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid is CC(CC(=O)OCc1ccccc1)NC(=O)O.
What is the InChIKey of (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid?
The InChIKey is AANKPVOXFQRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(13-12(15)16)7-11(14)17-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,15,16).
What are the key properties of (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid?
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid has a molecular weight of 237.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid is sourced from PubChem (CID 144536072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).