methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate

C14H17NO3 — CID 90853214

IUPACmethyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
SMILESC=CC(=O)CC(Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C14H17NO3/c1-3-13(16)10-12(15-14(17)18-2)9-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,15,17)
InChIKeyPYLSBJVMACUTDA-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.10
Rot. Bonds6

About methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate

methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate (PubChem CID 90853214) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
PubChem CID90853214
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
SMILESC=CC(=O)CC(Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C14H17NO3/c1-3-13(16)10-12(15-14(17)18-2)9-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,15,17)
InChIKeyPYLSBJVMACUTDA-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
CID 121482434
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
CID 86589631
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate?
The IUPAC name of methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate (CID 90853214) is methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate.
What is the SMILES notation for methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate?
The canonical SMILES for methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate is C=CC(=O)CC(Cc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate?
The InChIKey is PYLSBJVMACUTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-13(16)10-12(15-14(17)18-2)9-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,15,17).
What are the key properties of methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate?
methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate has a molecular weight of 247.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate is sourced from PubChem (CID 90853214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).