(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide

C20H32N2O2 — CID 45255825

IUPAC(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-22-20(24)19-18(23)13-14-21-19/h9-12,18-19,21,23H,2-8,13-15H2,1H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyYOCXHMYZRPUOIB-OALUTQOASA-N
MW332.49 g/mol
LogP2.93
Rot. Bonds10

About (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 45255825) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID45255825
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-22-20(24)19-18(23)13-14-21-19/h9-12,18-19,21,23H,2-8,13-15H2,1H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyYOCXHMYZRPUOIB-OALUTQOASA-N
XLogP2.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide (CID 45255825) is (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide is CCCCCCCCc1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YOCXHMYZRPUOIB-OALUTQOASA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-22-20(24)19-18(23)13-14-21-19/h9-12,18-19,21,23H,2-8,13-15H2,1H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45255825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).