1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid

C16H20N2O5 — CID 119357035

IUPAC1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-16(2,3)11-7-6-10(9-13(11)18(22)23)14(19)17-8-4-5-12(17)15(20)21/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyVNGUMVKZQSBKRL-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.58
Rot. Bonds3

About 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid

1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119357035) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID119357035
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-16(2,3)11-7-6-10(9-13(11)18(22)23)14(19)17-8-4-5-12(17)15(20)21/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyVNGUMVKZQSBKRL-UHFFFAOYSA-N
XLogP2.58
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 119357035) is 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VNGUMVKZQSBKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)11-7-6-10(9-13(11)18(22)23)14(19)17-8-4-5-12(17)15(20)21/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119357035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).