2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid

C16H24N2O3 — CID 79322507

IUPAC2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCCCC1CCCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C16H24N2O3/c1-2-5-13-6-3-9-17(11-8-13)16(21)14-7-4-10-18(14)12-15(19)20/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)
InChIKeyWFXOYKXRIQDLKX-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid

2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid (PubChem CID 79322507) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
PubChem CID79322507
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCCCC1CCCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C16H24N2O3/c1-2-5-13-6-3-9-17(11-8-13)16(21)14-7-4-10-18(14)12-15(19)20/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)
InChIKeyWFXOYKXRIQDLKX-UHFFFAOYSA-N
XLogP2.62
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615657
2-[2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 114799242
2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961
2-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 112627156
2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322489
(1-ethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43638941
2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 102891658
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
CID 49093115
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid (CID 79322507) is 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid is CCCC1CCCN(C(=O)c2cccn2CC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The InChIKey is WFXOYKXRIQDLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-5-13-6-3-9-17(11-8-13)16(21)14-7-4-10-18(14)12-15(19)20/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).