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

C20H25NO4 — CID 10246840

IUPACtrans-benzyl (1S,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-BZSNNMDCSA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds5

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

trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 10246840) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID10246840
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametrans-benzyl (1S,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-BZSNNMDCSA-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 trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate (CID 10246840) is trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,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 trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is OGIVEXIVTQQIPV-BZSNNMDCSA-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 trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate?
trans-benzyl (1S,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 trans-benzyl (1S,2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10246840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).