1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid

C15H21ClN2O3 — CID 107069435

IUPAC1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cc(Cl)cn2C(C)C)C1C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-9(2)18-8-11(16)7-12(18)14(19)17-6-4-5-10(3)13(17)15(20)21/h7-10,13H,4-6H2,1-3H3,(H,20,21)
InChIKeyTUJDZQNJMODEHB-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.05
Rot. Bonds3

About 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid

1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069435) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107069435
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cc(Cl)cn2C(C)C)C1C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-9(2)18-8-11(16)7-12(18)14(19)17-6-4-5-10(3)13(17)15(20)21/h7-10,13H,4-6H2,1-3H3,(H,20,21)
InChIKeyTUJDZQNJMODEHB-UHFFFAOYSA-N
XLogP3.05
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409094
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421311
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938401
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115577
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 80504885
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069278
3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791263
3-methyl-1-(2-methylbutanoyl)piperidine-2-carboxylic acid
CID 107069721

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid (CID 107069435) is 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2cc(Cl)cn2C(C)C)C1C(=O)O.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is TUJDZQNJMODEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)18-8-11(16)7-12(18)14(19)17-6-4-5-10(3)13(17)15(20)21/h7-10,13H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid?
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 312.80 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).