methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate

C24H25NO5 — CID 1294551

IUPACmethyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1([C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)Nc2ccccc2)CCCCC1
InChIInChI=1S/C24H25NO5/c1-29-23(28)24(14-8-3-9-15-24)20-17-12-6-7-13-18(17)30-22(27)19(20)21(26)25-16-10-4-2-5-11-16/h2,4-7,10-13,19-20H,3,8-9,14-15H2,1H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyWYGHTMZVIAXLRK-PMACEKPBSA-N
MW407.47 g/mol
LogP4.07
Rot. Bonds4

About methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate

methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate (PubChem CID 1294551) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
PubChem CID1294551
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1([C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)Nc2ccccc2)CCCCC1
InChIInChI=1S/C24H25NO5/c1-29-23(28)24(14-8-3-9-15-24)20-17-12-6-7-13-18(17)30-22(27)19(20)21(26)25-16-10-4-2-5-11-16/h2,4-7,10-13,19-20H,3,8-9,14-15H2,1H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyWYGHTMZVIAXLRK-PMACEKPBSA-N
XLogP4.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
CID 4918800
dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
CID 1398059
methyl N-[4-(9H-xanthene-9-carbonylamino)phenyl]carbamate
CID 71893111
N-(4-anilinophenyl)-9H-xanthene-9-carboxamide
CID 4104080
methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
CID 116990928
3-hydroxy-5-oxo-N-phenyl-1,2-oxazolidine-4-carboxamide
CID 142439146
5,5-dimethyl-2-oxo-N-phenyloxolane-3-carboxamide
CID 3473493
methyl 1-[[(1S,2S)-2-(2-methoxyphenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylate
CID 95278927
2-(dimethylamino)-N-phenylcyclohexane-1-carboxamide
CID 71440267
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610
methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
CID 135058831
[1-(phenylcarbamoyloxy)cyclopentyl] N-phenylcarbamate
CID 171976389

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate (CID 1294551) is methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate is COC(=O)C1([C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)Nc2ccccc2)CCCCC1.
What is the InChIKey of methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The InChIKey is WYGHTMZVIAXLRK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25NO5/c1-29-23(28)24(14-8-3-9-15-24)20-17-12-6-7-13-18(17)30-22(27)19(20)21(26)25-16-10-4-2-5-11-16/h2,4-7,10-13,19-20H,3,8-9,14-15H2,1H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,4R)-2-oxo-3-(phenylcarbamoyl)-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 1294551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).