ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate

C13H23NO2 — CID 129463338

IUPACethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CC=C(C)C)CCCNC1
InChIInChI=1S/C13H23NO2/c1-4-16-12(15)13(8-6-11(2)3)7-5-9-14-10-13/h6,14H,4-5,7-10H2,1-3H3/t13-/m0/s1
InChIKeyXLAKCVMJLRRWPU-ZDUSSCGKSA-N
MW225.33 g/mol
LogP2.28
Rot. Bonds4

About ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate

ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate (PubChem CID 129463338) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate
PubChem CID129463338
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CC=C(C)C)CCCNC1
InChIInChI=1S/C13H23NO2/c1-4-16-12(15)13(8-6-11(2)3)7-5-9-14-10-13/h6,14H,4-5,7-10H2,1-3H3/t13-/m0/s1
InChIKeyXLAKCVMJLRRWPU-ZDUSSCGKSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(cyclopropylmethyl)piperidine-3-carboxylate
CID 99868054
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
CID 116568733
2-ethoxyethyl 3-ethylpiperidine-3-carboxylate
CID 63137981
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144
2-methylpropyl 3-ethylpiperidine-3-carboxylate
CID 63137680
ethyl 3-fluoropiperidine-3-carboxylate;hydrochloride
CID 137331820
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate (CID 129463338) is ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(CC=C(C)C)CCCNC1.
What is the InChIKey of ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate?
The InChIKey is XLAKCVMJLRRWPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-16-12(15)13(8-6-11(2)3)7-5-9-14-10-13/h6,14H,4-5,7-10H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate?
ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate is sourced from PubChem (CID 129463338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).