cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate

C20H25NO4 — CID 15030805

IUPACcis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18+/m0/s1
InChIKeyOGIVEXIVTQQIPV-OKZBNKHCSA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds5

About cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate

cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 15030805) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID15030805
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namecis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18+/m0/s1
InChIKeyOGIVEXIVTQQIPV-OKZBNKHCSA-N
XLogP2.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (CID 15030805) is cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate is O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is OGIVEXIVTQQIPV-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18+/m0/s1.
What are the key properties of cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-benzyl (1R,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15030805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).