propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

C16H21NO4 — CID 143398455

IUPACpropyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCCCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C16H21NO4/c1-4-10-21-16(20)17-15(13-8-6-5-7-9-13)14(11(2)18)12(3)19/h5-9,14-15H,4,10H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyFHVDKOWDMWVEGS-HNNXBMFYSA-N
MW291.35 g/mol
LogP2.66
Rot. Bonds7

About propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (PubChem CID 143398455) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Namepropyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
PubChem CID143398455
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namepropyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCCCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C16H21NO4/c1-4-10-21-16(20)17-15(13-8-6-5-7-9-13)14(11(2)18)12(3)19/h5-9,14-15H,4,10H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyFHVDKOWDMWVEGS-HNNXBMFYSA-N
XLogP2.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
butyl N-(1-phenylethyl)carbamate
CID 571821
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
propyl (2R)-2-phenylpropanoate
CID 14926551
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
CID 139117529
2-hydroxyethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 107863811
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202

Frequently Asked Questions

What is the IUPAC name of propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The IUPAC name of propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (CID 143398455) is propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is CCCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(C)=O.
What is the InChIKey of propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The InChIKey is FHVDKOWDMWVEGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-10-21-16(20)17-15(13-8-6-5-7-9-13)14(11(2)18)12(3)19/h5-9,14-15H,4,10H2,1-3H3,(H,17,20)/t15-/m0/s1.
What are the key properties of propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 143398455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).