benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate

C25H27NO4 — CID 67305930

IUPACbenzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESO=C1CCC[C@@](C(=O)OCc2ccccc2)(C(=O)N2CC[C@H](c3ccccc3)C2)C1
InChIInChI=1S/C25H27NO4/c27-22-12-7-14-25(16-22,24(29)30-18-19-8-3-1-4-9-19)23(28)26-15-13-21(17-26)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-,25-/m0/s1
InChIKeyGNQAIMHQNRIVKV-OFVILXPXSA-N
MW405.49 g/mol
LogP3.88
Rot. Bonds5

About benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate

benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 67305930) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID67305930
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebenzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESO=C1CCC[C@@](C(=O)OCc2ccccc2)(C(=O)N2CC[C@H](c3ccccc3)C2)C1
InChIInChI=1S/C25H27NO4/c27-22-12-7-14-25(16-22,24(29)30-18-19-8-3-1-4-9-19)23(28)26-15-13-21(17-26)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-,25-/m0/s1
InChIKeyGNQAIMHQNRIVKV-OFVILXPXSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (CID 67305930) is benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate is O=C1CCC[C@@](C(=O)OCc2ccccc2)(C(=O)N2CC[C@H](c3ccccc3)C2)C1.
What is the InChIKey of benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is GNQAIMHQNRIVKV-OFVILXPXSA-N. The full InChI is InChI=1S/C25H27NO4/c27-22-12-7-14-25(16-22,24(29)30-18-19-8-3-1-4-9-19)23(28)26-15-13-21(17-26)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2/t21-,25-/m0/s1.
What are the key properties of benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).