methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate

C21H21NO5 — CID 69176470

IUPACmethyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate
SMILESC=C[C@H](C(C)=O)c1c(NC(=O)OCc2ccccc2)cccc1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-4-16(14(2)23)19-17(20(24)26-3)11-8-12-18(19)22-21(25)27-13-15-9-6-5-7-10-15/h4-12,16H,1,13H2,2-3H3,(H,22,25)/t16-/m1/s1
InChIKeySUBPWUKBBDPHCW-MRXNPFEDSA-N
MW367.40 g/mol
LogP4.08
Rot. Bonds7

About methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate

methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate (PubChem CID 69176470) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate
PubChem CID69176470
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate
SMILESC=C[C@H](C(C)=O)c1c(NC(=O)OCc2ccccc2)cccc1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-4-16(14(2)23)19-17(20(24)26-3)11-8-12-18(19)22-21(25)27-13-15-9-6-5-7-10-15/h4-12,16H,1,13H2,2-3H3,(H,22,25)/t16-/m1/s1
InChIKeySUBPWUKBBDPHCW-MRXNPFEDSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
benzyl N-(2-bromophenyl)carbamate
CID 4935706
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 69176472
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-(2-iodophenyl)carbamate
CID 10959121
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
prop-2-enyl 2-(methoxycarbonylamino)benzoate
CID 101058820
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate?
The IUPAC name of methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate (CID 69176470) is methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate.
What is the SMILES notation for methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate?
The canonical SMILES for methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate is C=C[C@H](C(C)=O)c1c(NC(=O)OCc2ccccc2)cccc1C(=O)OC.
What is the InChIKey of methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate?
The InChIKey is SUBPWUKBBDPHCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-16(14(2)23)19-17(20(24)26-3)11-8-12-18(19)22-21(25)27-13-15-9-6-5-7-10-15/h4-12,16H,1,13H2,2-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate?
methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate has a molecular weight of 367.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 69176470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).