2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid

C15H21ClN2O3 — CID 62690247

IUPAC2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
SMILESCC(C)n1cc(Cl)cc1C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)18-9-12(16)7-13(18)15(21)17-5-3-4-11(8-17)6-14(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyJCKPGTVPPSFPEY-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.05
Rot. Bonds4

About 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid

2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid (PubChem CID 62690247) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
PubChem CID62690247
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
SMILESCC(C)n1cc(Cl)cc1C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)18-9-12(16)7-13(18)15(21)17-5-3-4-11(8-17)6-14(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyJCKPGTVPPSFPEY-UHFFFAOYSA-N
XLogP3.05
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-[4-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66422545
(4-chloro-1-propan-2-ylpyrrol-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263597
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
(4-chloro-1-propan-2-ylpyrrol-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104974783
(4-chloro-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409094
2-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]acetic acid
CID 62691270
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
2-[1-(2,5-dimethylthiophene-3-carbonyl)piperidin-3-yl]acetic acid
CID 62689906
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069435
2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689740
2-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]acetic acid
CID 62669859

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid (CID 62690247) is 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid is CC(C)n1cc(Cl)cc1C(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid?
The InChIKey is JCKPGTVPPSFPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)18-9-12(16)7-13(18)15(21)17-5-3-4-11(8-17)6-14(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid?
2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid has a molecular weight of 312.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 62690247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).