3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide

C11H14N2O3 — CID 107728777

IUPAC3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCNC1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14N2O3/c14-9-2-1-7(5-10(9)15)11(16)13-8-3-4-12-6-8/h1-2,5,8,12,14-15H,3-4,6H2,(H,13,16)/t8-/m0/s1
InChIKeyYDCRWRZKAIILJT-QMMMGPOBSA-N
MW222.24 g/mol
LogP0.19
Rot. Bonds2

About 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide

3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 107728777) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID107728777
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCNC1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14N2O3/c14-9-2-1-7(5-10(9)15)11(16)13-8-3-4-12-6-8/h1-2,5,8,12,14-15H,3-4,6H2,(H,13,16)/t8-/m0/s1
InChIKeyYDCRWRZKAIILJT-QMMMGPOBSA-N
XLogP0.19
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
2-hydroxy-5-iodo-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107732166
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
5-chloro-2-hydroxy-N-pyrrolidin-3-ylbenzamide
CID 62379160
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
3-chloro-4-iodo-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 103209637
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-pyrrolidin-3-yl-1H-indole-5-carboxamide
CID 63747913
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 107728777) is 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCNC1)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is YDCRWRZKAIILJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-9-2-1-7(5-10(9)15)11(16)13-8-3-4-12-6-8/h1-2,5,8,12,14-15H,3-4,6H2,(H,13,16)/t8-/m0/s1.
What are the key properties of 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide?
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 222.24 g/mol, XLogP of 0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 107728777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).