methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate

C12H21NO2 — CID 104926803

IUPACmethyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
SMILESC=C(C)CCN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C12H21NO2/c1-10(2)6-8-13-7-4-5-11(9-13)12(14)15-3/h11H,1,4-9H2,2-3H3/t11-/m0/s1
InChIKeyWVDYYSMDTLBNCX-NSHDSACASA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds4

About methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate

methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate (PubChem CID 104926803) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
PubChem CID104926803
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
SMILESC=C(C)CCN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C12H21NO2/c1-10(2)6-8-13-7-4-5-11(9-13)12(14)15-3/h11H,1,4-9H2,2-3H3/t11-/m0/s1
InChIKeyWVDYYSMDTLBNCX-NSHDSACASA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl (3S)-1-[4-(diethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115537485
methyl 1-(4-aminobutyl)piperidine-3-carboxylate
CID 115533732
methyl 1-(3-aminopropyl)piperidine-3-carboxylate
CID 115533707
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
CID 79037896
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
methyl 1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylate
CID 79884507
methyl 1-(5-aminopentyl)piperidine-3-carboxylate
CID 115533740
methyl (3S)-1-(2-ethoxyethyl)piperidine-3-carboxylate
CID 79038653
methyl 1-(2-propan-2-yloxyethyl)piperidine-3-carboxylate
CID 78920654
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate (CID 104926803) is methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate is C=C(C)CCN1CCC[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
The InChIKey is WVDYYSMDTLBNCX-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)6-8-13-7-4-5-11(9-13)12(14)15-3/h11H,1,4-9H2,2-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate is sourced from PubChem (CID 104926803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).