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

C19H30N2O2 — CID 45483234

IUPAC(2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21-19(23)18-17(22)13-14-20-18/h9-12,17-18,20,22H,2-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyASHANVMWNYTGQK-ROUUACIJSA-N
MW318.46 g/mol
LogP3.25
Rot. Bonds9

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

(2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide (PubChem CID 45483234) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
PubChem CID45483234
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21-19(23)18-17(22)13-14-20-18/h9-12,17-18,20,22H,2-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyASHANVMWNYTGQK-ROUUACIJSA-N
XLogP3.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.25
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)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide (CID 45483234) is (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide is CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is ASHANVMWNYTGQK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21-19(23)18-17(22)13-14-20-18/h9-12,17-18,20,22H,2-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 318.46 g/mol, XLogP of 3.25, 9 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)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45483234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).