3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C12H20ClNO4 — CID 121003905

IUPAC3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CCl)(C(=O)O)C1
InChIInChI=1S/C12H20ClNO4/c1-11(2,3)18-10(17)14-6-4-5-12(7-13,8-14)9(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeyGGLFHWUPIVSSET-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.33
Rot. Bonds2

About 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 121003905) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID121003905
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CCl)(C(=O)O)C1
InChIInChI=1S/C12H20ClNO4/c1-11(2,3)18-10(17)14-6-4-5-12(7-13,8-14)9(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeyGGLFHWUPIVSSET-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-(3-chloro-2-methylprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 106439385
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
3-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 77134570
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 121003905) is 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(CCl)(C(=O)O)C1.
What is the InChIKey of 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is GGLFHWUPIVSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO4/c1-11(2,3)18-10(17)14-6-4-5-12(7-13,8-14)9(15)16/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 277.75 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 121003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).