1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

C17H30N2O3 — CID 154789101

IUPAC1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CCCCN1CCC(N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C17H30N2O3/c1-13(2)5-3-4-8-18-9-6-15(7-10-18)19-12-14(17(21)22)11-16(19)20/h13-15H,3-12H2,1-2H3,(H,21,22)
InChIKeyPQYVFKWZGPWLAI-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.21
Rot. Bonds7

About 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 154789101) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID154789101
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CCCCN1CCC(N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C17H30N2O3/c1-13(2)5-3-4-8-18-9-6-15(7-10-18)19-12-14(17(21)22)11-16(19)20/h13-15H,3-12H2,1-2H3,(H,21,22)
InChIKeyPQYVFKWZGPWLAI-UHFFFAOYSA-N
XLogP2.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
CID 238546
1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-Hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 3031549
1-(4-Methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967410
1-(1-Ethylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4778108
1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid
CID 18526034
4-(7-Isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)butanoic acid
CID 72853887
5-Oxo-1-(2,2,6,6-tetramethyl-4-piperidinyl)-3-pyrrolidinecarboxylic acid
CID 20556293
5-Oxo-1-[2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 42652521
(3S)a1aHexyla5aoxopyrrolidinea3acarboxylic acid
CID 7144533
3-Fluoro-1-[1-(2-methylbutanoyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119259457
1-[1-(3,3-Difluoro-1-methylcyclobutanecarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 154867042

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 154789101) is 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)CCCCN1CCC(N2CC(C(=O)O)CC2=O)CC1.
What is the InChIKey of 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PQYVFKWZGPWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13(2)5-3-4-8-18-9-6-15(7-10-18)19-12-14(17(21)22)11-16(19)20/h13-15H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 310.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylhexyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154789101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).