(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide

C16H22N2O4 — CID 11266759

IUPAC(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-3-9-17-15(21)13-14(20)12(19)10-18(13)16(22)11-7-5-4-6-8-11/h4-8,12-14,19-20H,2-3,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m0/s1
InChIKeyPQOYKGHYALMGNB-IHRRRGAJSA-N
MW306.36 g/mol
LogP0.15
Rot. Bonds5

About (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide

(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 11266759) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID11266759
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-3-9-17-15(21)13-14(20)12(19)10-18(13)16(22)11-7-5-4-6-8-11/h4-8,12-14,19-20H,2-3,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m0/s1
InChIKeyPQOYKGHYALMGNB-IHRRRGAJSA-N
XLogP0.15
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.15
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

(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11244781
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11393885
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11451279
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
CID 67405820
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide (CID 11266759) is (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccccc1.
What is the InChIKey of (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is PQOYKGHYALMGNB-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-3-9-17-15(21)13-14(20)12(19)10-18(13)16(22)11-7-5-4-6-8-11/h4-8,12-14,19-20H,2-3,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide?
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 306.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).