benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate

C19H19NO3 — CID 86614018

IUPACbenzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-9-17(18(21)16-12-7-4-8-13-16)20-19(22)23-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,20,22)/t17-/m1/s1
InChIKeyBNMGAWSBNBXRFM-QGZVFWFLSA-N
MW309.37 g/mol
LogP3.74
Rot. Bonds7

About benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate

benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate (PubChem CID 86614018) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
PubChem CID86614018
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-9-17(18(21)16-12-7-4-8-13-16)20-19(22)23-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,20,22)/t17-/m1/s1
InChIKeyBNMGAWSBNBXRFM-QGZVFWFLSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
CID 165468756

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate (CID 86614018) is benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate is C=CC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate?
The InChIKey is BNMGAWSBNBXRFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-9-17(18(21)16-12-7-4-8-13-16)20-19(22)23-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,20,22)/t17-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate?
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 86614018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).