3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid

C16H20N2O5 — CID 108753950

IUPAC3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid
SMILESCC(C)(C)N1CC(C(=O)Nc2cc(C(=O)O)ccc2O)CC1=O
InChIInChI=1S/C16H20N2O5/c1-16(2,3)18-8-10(7-13(18)20)14(21)17-11-6-9(15(22)23)4-5-12(11)19/h4-6,10,19H,7-8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyDTBAXECWZUMWCB-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.68
Rot. Bonds3

About 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid

3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid (PubChem CID 108753950) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid
PubChem CID108753950
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid
SMILESCC(C)(C)N1CC(C(=O)Nc2cc(C(=O)O)ccc2O)CC1=O
InChIInChI=1S/C16H20N2O5/c1-16(2,3)18-8-10(7-13(18)20)14(21)17-11-6-9(15(22)23)4-5-12(11)19/h4-6,10,19H,7-8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyDTBAXECWZUMWCB-UHFFFAOYSA-N
XLogP1.68
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 107264609
1-tert-butyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081100
1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081152
(3R)-1-tert-butyl-N-(6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 129352034
3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
CID 108753947
(3S)-N-(4-bromophenyl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352311
(3R)-1-tert-butyl-N-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 9352665
1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885866
ethyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 6471772
1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081161
(3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 735283
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120882525

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid (CID 108753950) is 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid is CC(C)(C)N1CC(C(=O)Nc2cc(C(=O)O)ccc2O)CC1=O.
What is the InChIKey of 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid?
The InChIKey is DTBAXECWZUMWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)18-8-10(7-13(18)20)14(21)17-11-6-9(15(22)23)4-5-12(11)19/h4-6,10,19H,7-8H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid?
3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).