1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester

C13H21NO2 — CID 72213387

IUPACtert-butyl 3-prop-2-ynylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C1)CC#C
InChIInChI=1S/C13H21NO2/c1-5-7-11-8-6-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyVLUVPDOYZOOUBD-UHFFFAOYSA-N
MW223.31 g/mol
LogP2.40
Rot. Bonds3

About 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester

1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester (PubChem CID 72213387) has the molecular formula C13H21NO2 and a molecular weight of 223.31 g/mol. Its IUPAC name is tert-butyl 3-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester
PubChem CID72213387
Molecular FormulaC13H21NO2
Molecular Weight223.31 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 3-prop-2-ynylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C1)CC#C
InChIInChI=1S/C13H21NO2/c1-5-7-11-8-6-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyVLUVPDOYZOOUBD-UHFFFAOYSA-N
XLogP2.40
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester 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

tert-Butyl 4-ethynylpiperidine-1-carboxylate
CID 15550481
tert-Butyl 2-ethynylpiperidine-1-carboxylate
CID 15867081
tert-Butyl 3-ethynylpiperidine-1-carboxylate
CID 21963855
Tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate
CID 18187546
Tert-butyl 4-ethynyl-4-hydroxypiperidine-1-carboxylate
CID 18366117
Tert-butyl 4-hydroxy-4-(prop-2-yn-1-yl)piperidine-1-carboxylate
CID 21180639
tert-butyl (2R)-2-ethynylpiperidine-1-carboxylate
CID 54157270
tert-butyl (2S)-2-ethynylpiperidine-1-carboxylate
CID 54157271
Tert-butyl 3-(prop-2-yn-1-yl)pyrrolidine-1-carboxylate
CID 58404797
Tert-butyl 4-(3-hydroxyprop-1-yn-1-yl)piperidine-1-carboxylate
CID 69786345
Tert-butyl 4-ethynyl-4-methylpiperidine-1-carboxylate
CID 72207605
Tert-butyl 4-(but-3-yn-1-yl)piperidine-1-carboxylate
CID 86682075

Frequently Asked Questions

What is the IUPAC name of 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester?
The IUPAC name of 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester (CID 72213387) is tert-butyl 3-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester?
The canonical SMILES for 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester is CC(C)(C)OC(=O)N1CCCC(C1)CC#C.
What is the InChIKey of 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester?
The InChIKey is VLUVPDOYZOOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-7-11-8-6-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester?
1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester has a molecular weight of 223.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester is sourced from PubChem (CID 72213387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).