1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate

C24H25NO6 — CID 102213170

IUPAC1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@@](NC(=O)OCc2ccccc2)(C(=O)OC)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-30-21(26)20-15-24(22(27)29-2,14-19(20)18-12-8-5-9-13-18)25-23(28)31-16-17-10-6-4-7-11-17/h4-13,15,19H,3,14,16H2,1-2H3,(H,25,28)/t19-,24-/m1/s1
InChIKeyWMXVRFFKVHPAEZ-NTKDMRAZSA-N
MW423.47 g/mol
LogP3.50
Rot. Bonds7

About 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate

1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate (PubChem CID 102213170) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate
PubChem CID102213170
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@@](NC(=O)OCc2ccccc2)(C(=O)OC)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-30-21(26)20-15-24(22(27)29-2,14-19(20)18-12-8-5-9-13-18)25-23(28)31-16-17-10-6-4-7-11-17/h4-13,15,19H,3,14,16H2,1-2H3,(H,25,28)/t19-,24-/m1/s1
InChIKeyWMXVRFFKVHPAEZ-NTKDMRAZSA-N
XLogP3.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate (CID 102213170) is 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate is CCOC(=O)C1=C[C@@](NC(=O)OCc2ccccc2)(C(=O)OC)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate?
The InChIKey is WMXVRFFKVHPAEZ-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-30-21(26)20-15-24(22(27)29-2,14-19(20)18-12-8-5-9-13-18)25-23(28)31-16-17-10-6-4-7-11-17/h4-13,15,19H,3,14,16H2,1-2H3,(H,25,28)/t19-,24-/m1/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 102213170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).