(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid

C15H22N2O4S — CID 162205045

IUPAC(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESO=C(NCCCCc1ccccc1)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C15H22N2O4S/c18-15(14-10-13(11-17-14)22(19,20)21)16-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyNPWUVUOWWBCQAL-KBPBESRZSA-N
MW326.42 g/mol
LogP0.74
Rot. Bonds7

About (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid

(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid (PubChem CID 162205045) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid
PubChem CID162205045
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESO=C(NCCCCc1ccccc1)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C15H22N2O4S/c18-15(14-10-13(11-17-14)22(19,20)21)16-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)(H,19,20,21)/t13-,14-/m0/s1
InChIKeyNPWUVUOWWBCQAL-KBPBESRZSA-N
XLogP0.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 126622634
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
4-hydroxy-N-(4-phenylmethoxybutyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119763509
N-[3-(4-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119764695
4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119778305
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
5-phenyl-N-(4-pyridin-4-ylbutyl)pyrazolidine-3-carboxamide
CID 76532392
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 73393405
8-phenyloctylcarbamic acid
CID 90271205

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid?
The IUPAC name of (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid (CID 162205045) is (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid?
The canonical SMILES for (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid is O=C(NCCCCc1ccccc1)[C@@H]1C[C@H](S(=O)(=O)O)CN1.
What is the InChIKey of (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid?
The InChIKey is NPWUVUOWWBCQAL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(14-10-13(11-17-14)22(19,20)21)16-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid?
(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid has a molecular weight of 326.42 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 162205045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).