3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid

C8H12ClNO3 — CID 91451073

IUPAC3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid
SMILESCC1CCN(C(=O)O)CC1C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-5-2-3-10(8(12)13)4-6(5)7(9)11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyROQVKRUHUKRZTR-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.39
Rot. Bonds1

About 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid

3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid (PubChem CID 91451073) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid
PubChem CID91451073
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid
SMILESCC1CCN(C(=O)O)CC1C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-5-2-3-10(8(12)13)4-6(5)7(9)11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyROQVKRUHUKRZTR-UHFFFAOYSA-N
XLogP1.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368050
3-fluoro-4-methylpiperidine-1-carboxylic acid
CID 87324536
(3S,4S)-4-amino-3-methylpiperidine-1-carboxylic acid
CID 146402119
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
(3R,4R)-4-(aminomethyl)-3-methylpiperidine-1-carboxylic acid
CID 70462326
(3S,4R)-3-methyl-4-(methylamino)piperidine-1-carboxylic acid
CID 66707575
3-methylpiperidine-1-carboxylic acid
CID 22047728
3-carbonochloridoylpiperidine-1-carboxylic acid
CID 87707523
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
(3R,4R)-4-(1-aminoethyl)-3-methylpiperidine-1-carboxylic acid
CID 166745718
[(3S)-3-hydroxypyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 131113542
1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
CID 128922387

Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid (CID 91451073) is 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid is CC1CCN(C(=O)O)CC1C(=O)Cl.
What is the InChIKey of 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid?
The InChIKey is ROQVKRUHUKRZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5-2-3-10(8(12)13)4-6(5)7(9)11/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid?
3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid has a molecular weight of 205.64 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoyl-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 91451073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).