(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide

C22H36N2O3 — CID 45256011

IUPAC(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCC(O)CCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1
InChIInChI=1S/C22H36N2O3/c1-2-3-4-5-6-9-19(25)10-7-8-17-11-13-18(14-12-17)24-22(27)21-20(26)15-16-23-21/h11-14,19-21,23,25-26H,2-10,15-16H2,1H3,(H,24,27)/t19?,20-,21?/m0/s1
InChIKeyWVMZUSUTKFEPSN-KBWCOIMZSA-N
MW376.54 g/mol
LogP3.39
Rot. Bonds12

About (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide

(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 45256011) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID45256011
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCC(O)CCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1
InChIInChI=1S/C22H36N2O3/c1-2-3-4-5-6-9-19(25)10-7-8-17-11-13-18(14-12-17)24-22(27)21-20(26)15-16-23-21/h11-14,19-21,23,25-26H,2-10,15-16H2,1H3,(H,24,27)/t19?,20-,21?/m0/s1
InChIKeyWVMZUSUTKFEPSN-KBWCOIMZSA-N
XLogP3.39
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.39
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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Related Compounds

3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
CID 70668594
(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256009
N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 66993193
N-[4-(3-cyclohexylpropyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 75103478
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
CID 58507095
(2S)-N-(4-butylphenyl)pyrrolidine-2-carboxamide
CID 61156078
N-(4-decylphenyl)piperidine-4-carboxamide;hydrochloride
CID 162755830
1-(4-anilinophenyl)undecan-4-ol
CID 101298282
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256740
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332
1-(4-anilinophenyl)octadecan-8-ol
CID 101298383
1-(4-anilinophenyl)tridecan-5-ol
CID 101298306

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide (CID 45256011) is (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide is CCCCCCCC(O)CCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1.
What is the InChIKey of (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WVMZUSUTKFEPSN-KBWCOIMZSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-2-3-4-5-6-9-19(25)10-7-8-17-11-13-18(14-12-17)24-22(27)21-20(26)15-16-23-21/h11-14,19-21,23,25-26H,2-10,15-16H2,1H3,(H,24,27)/t19?,20-,21?/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide?
(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 376.54 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45256011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).