1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C18H32ClN3O4 — CID 119909521

IUPAC1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)CCNC(=O)C1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl
InChIInChI=1S/C18H31N3O4.ClH/c1-13(2)5-8-19-17(23)14-6-10-20(11-7-14)16(22)12-21-9-3-4-15(21)18(24)25;/h13-15H,3-12H2,1-2H3,(H,19,23)(H,24,25);1H
InChIKeyIZFKCQASWMHVCH-UHFFFAOYSA-N
MW389.92 g/mol
LogP1.36
Rot. Bonds7

About 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909521) has the molecular formula C18H32ClN3O4 and a molecular weight of 389.92 g/mol. Its IUPAC name is 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909521
Molecular FormulaC18H32ClN3O4
Molecular Weight389.92 g/mol
Exact Mass389.21
IUPAC Name1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)CCNC(=O)C1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl
InChIInChI=1S/C18H31N3O4.ClH/c1-13(2)5-8-19-17(23)14-6-10-20(11-7-14)16(22)12-21-9-3-4-15(21)18(24)25;/h13-15H,3-12H2,1-2H3,(H,19,23)(H,24,25);1H
InChIKeyIZFKCQASWMHVCH-UHFFFAOYSA-N
XLogP1.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910660
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
1-(2-amino-2-oxoethyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 16909145
N-(3-methylbutyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149725
1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 42881490
N-(3-methylbutyl)-1-[2-(2-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113005543
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441174

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909521) is 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)CCNC(=O)C1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl.
What is the InChIKey of 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is IZFKCQASWMHVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4.ClH/c1-13(2)5-8-19-17(23)14-6-10-20(11-7-14)16(22)12-21-9-3-4-15(21)18(24)25;/h13-15H,3-12H2,1-2H3,(H,19,23)(H,24,25);1H.
What are the key properties of 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 389.92 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).