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

C19H30N2O3 — CID 45483254

IUPAC(2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(NC(=O)[C@H]2NC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)21-19(24)17-18(23)16(22)13-20-17/h9-12,16-18,20,22-23H,2-8,13H2,1H3,(H,21,24)/t16-,17+,18+/m1/s1
InChIKeyIHMKXPTZEFZPAS-SQNIBIBYSA-N
MW334.46 g/mol
LogP2.22
Rot. Bonds9

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

(2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide (PubChem CID 45483254) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
PubChem CID45483254
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1ccc(NC(=O)[C@H]2NC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)21-19(24)17-18(23)16(22)13-20-17/h9-12,16-18,20,22-23H,2-8,13H2,1H3,(H,21,24)/t16-,17+,18+/m1/s1
InChIKeyIHMKXPTZEFZPAS-SQNIBIBYSA-N
XLogP2.22
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide (CID 45483254) is (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide is CCCCCCCCc1ccc(NC(=O)[C@H]2NC[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is IHMKXPTZEFZPAS-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)21-19(24)17-18(23)16(22)13-20-17/h9-12,16-18,20,22-23H,2-8,13H2,1H3,(H,21,24)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide?
(2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3,4-dihydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45483254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).