2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid

C15H22N2O3 — CID 120950036

IUPAC2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cc(C)c(C(=O)N2CCCC(CC(=O)O)CC2)[nH]1
InChIInChI=1S/C15H22N2O3/c1-10-8-11(2)16-14(10)15(20)17-6-3-4-12(5-7-17)9-13(18)19/h8,12,16H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyHJGNEEAOVXNSPE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.35
Rot. Bonds3

About 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid

2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid (PubChem CID 120950036) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
PubChem CID120950036
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cc(C)c(C(=O)N2CCCC(CC(=O)O)CC2)[nH]1
InChIInChI=1S/C15H22N2O3/c1-10-8-11(2)16-14(10)15(20)17-6-3-4-12(5-7-17)9-13(18)19/h8,12,16H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyHJGNEEAOVXNSPE-UHFFFAOYSA-N
XLogP2.35
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]acetic acid
CID 62691283
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 154750729
2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 129489418
2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013
2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
CID 129488825
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46330428
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 53067329
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
CID 120950031
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid (CID 120950036) is 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid is Cc1cc(C)c(C(=O)N2CCCC(CC(=O)O)CC2)[nH]1.
What is the InChIKey of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid?
The InChIKey is HJGNEEAOVXNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-8-11(2)16-14(10)15(20)17-6-3-4-12(5-7-17)9-13(18)19/h8,12,16H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid?
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid is sourced from PubChem (CID 120950036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).