1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C17H31N3O3 — CID 122001414

IUPAC1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCCCN1CCCCC1CNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H31N3O3/c1-2-3-9-19-10-5-4-8-15(19)12-18-17(23)20-11-6-7-14(13-20)16(21)22/h14-15H,2-13H2,1H3,(H,18,23)(H,21,22)
InChIKeyHFIMXFFIUNMQOS-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.15
Rot. Bonds6

About 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122001414) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122001414
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCCCN1CCCCC1CNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H31N3O3/c1-2-3-9-19-10-5-4-8-15(19)12-18-17(23)20-11-6-7-14(13-20)16(21)22/h14-15H,2-13H2,1H3,(H,18,23)(H,21,22)
InChIKeyHFIMXFFIUNMQOS-UHFFFAOYSA-N
XLogP2.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122001416
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 43318538
1-(2-ethylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 107817343
1-[(1-propylcyclobutyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122006393
1-[2-(2-ethylpiperidin-1-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122853
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122513

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122001414) is 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is CCCCN1CCCCC1CNC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is HFIMXFFIUNMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-2-3-9-19-10-5-4-8-15(19)12-18-17(23)20-11-6-7-14(13-20)16(21)22/h14-15H,2-13H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122001414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).