(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

C21H33N3O3 — CID 74233887

IUPAC(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
SMILESCCCCCCc1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)22-21(26)24-15-19(20(25)16-24)23-11-13-27-14-12-23/h7-10,19-20,25H,2-6,11-16H2,1H3,(H,22,26)/t19-,20-/m0/s1
InChIKeyYWPCEBWBTYEETQ-PMACEKPBSA-N
MW375.51 g/mol
LogP2.72
Rot. Bonds7

About (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide (PubChem CID 74233887) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
PubChem CID74233887
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
SMILESCCCCCCc1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)22-21(26)24-15-19(20(25)16-24)23-11-13-27-14-12-23/h7-10,19-20,25H,2-6,11-16H2,1H3,(H,22,26)/t19-,20-/m0/s1
InChIKeyYWPCEBWBTYEETQ-PMACEKPBSA-N
XLogP2.72
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
2-[1-[(4-butylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617432
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
N-(4-butylphenyl)-2-(methoxymethyl)morpholine-4-carboxamide
CID 71992880
4-N-(4-pentylphenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26776914
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
N-[4-(propylaminomethyl)phenyl]morpholine-4-carboxamide
CID 106911473
2-amino-2-(oxan-4-yl)-N-(4-pentylphenyl)acetamide
CID 120784146
3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid
CID 174193096
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide (CID 74233887) is (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide is CCCCCCc1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1.
What is the InChIKey of (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The InChIKey is YWPCEBWBTYEETQ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)22-21(26)24-15-19(20(25)16-24)23-11-13-27-14-12-23/h7-10,19-20,25H,2-6,11-16H2,1H3,(H,22,26)/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 74233887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).