(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

C18H19N3O4 — CID 11244740

IUPAC(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cccnc1
InChIInChI=1S/C18H19N3O4/c22-14-11-21(18(25)13-7-4-8-19-10-13)15(16(14)23)17(24)20-9-12-5-2-1-3-6-12/h1-8,10,14-16,22-23H,9,11H2,(H,20,24)/t14-,15-,16-/m0/s1
InChIKeyDNDPFVPNFOQXJR-JYJNAYRXSA-N
MW341.37 g/mol
LogP-0.06
Rot. Bonds4

About (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 11244740) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID11244740
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cccnc1
InChIInChI=1S/C18H19N3O4/c22-14-11-21(18(25)13-7-4-8-19-10-13)15(16(14)23)17(24)20-9-12-5-2-1-3-6-12/h1-8,10,14-16,22-23H,9,11H2,(H,20,24)/t14-,15-,16-/m0/s1
InChIKeyDNDPFVPNFOQXJR-JYJNAYRXSA-N
XLogP-0.06
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzylpyridine-3-carboxamide chloride
CID 21204170
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11266759
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
1-benzoyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680157
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660440
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70721657
3-methyl-5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxamide
CID 134075325
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 54659626
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 54659632
N-[1-(benzylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47836760
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (CID 11244740) is (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cccnc1.
What is the InChIKey of (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DNDPFVPNFOQXJR-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-14-11-21(18(25)13-7-4-8-19-10-13)15(16(14)23)17(24)20-9-12-5-2-1-3-6-12/h1-8,10,14-16,22-23H,9,11H2,(H,20,24)/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11244740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).