(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

C21H26N2O4 — CID 125167089

IUPAC(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1OCCCc1ccccc1)N1CC[C@@](O)(CO)C1
InChIInChI=1S/C21H26N2O4/c24-16-21(26)12-13-23(15-21)20(25)22-18-10-4-5-11-19(18)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,24,26H,6,9,12-16H2,(H,22,25)/t21-/m0/s1
InChIKeyPHKVIVNELSOFLG-NRFANRHFSA-N
MW370.45 g/mol
LogP2.66
Rot. Bonds7

About (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide (PubChem CID 125167089) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
PubChem CID125167089
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1OCCCc1ccccc1)N1CC[C@@](O)(CO)C1
InChIInChI=1S/C21H26N2O4/c24-16-21(26)12-13-23(15-21)20(25)22-18-10-4-5-11-19(18)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,24,26H,6,9,12-16H2,(H,22,25)/t21-/m0/s1
InChIKeyPHKVIVNELSOFLG-NRFANRHFSA-N
XLogP2.66
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 97271882
(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 154900905
(2R)-2-ethyl-3-oxo-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 125159496
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide
CID 125166380
2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 50964338
2-oxo-N-(2-phenylmethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 118778157
2-(methylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54820711
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
2-cyano-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 168520539
2-[[2-(3-phenylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17131410

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide (CID 125167089) is (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccccc1OCCCc1ccccc1)N1CC[C@@](O)(CO)C1.
What is the InChIKey of (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PHKVIVNELSOFLG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-16-21(26)12-13-23(15-21)20(25)22-18-10-4-5-11-19(18)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,24,26H,6,9,12-16H2,(H,22,25)/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 125167089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).