3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 107323029

IUPAC3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O3/c1-9-5-10(2)7-11(6-9)12(17)16-4-3-14(15,8-16)13(18)19/h5-7H,3-4,8,15H2,1-2H3,(H,18,19)
InChIKeyXAADRZRUIPRHPE-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.93
Rot. Bonds2

About 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323029) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323029
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O3/c1-9-5-10(2)7-11(6-9)12(17)16-4-3-14(15,8-16)13(18)19/h5-7H,3-4,8,15H2,1-2H3,(H,18,19)
InChIKeyXAADRZRUIPRHPE-UHFFFAOYSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323592
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
3-amino-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323724
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323101
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
3-amino-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323231
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid (CID 107323029) is 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)cc(C(=O)N2CCC(N)(C(=O)O)C2)c1.
What is the InChIKey of 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XAADRZRUIPRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-5-10(2)7-11(6-9)12(17)16-4-3-14(15,8-16)13(18)19/h5-7H,3-4,8,15H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).