methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate

C11H18N2O2 — CID 79038062

IUPACmethyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CCCC#N)C1
InChIInChI=1S/C11H18N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyLLPWJACAOOJWCK-JTQLQIEISA-N
MW210.28 g/mol
LogP1.18
Rot. Bonds4

About methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate

methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate (PubChem CID 79038062) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
PubChem CID79038062
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CCCC#N)C1
InChIInChI=1S/C11H18N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyLLPWJACAOOJWCK-JTQLQIEISA-N
XLogP1.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
methyl 1-(4-cyano-4-methylpentyl)piperidine-3-carboxylate
CID 79421855
methyl 1-(4-aminobutyl)piperidine-3-carboxylate
CID 115533732
methyl 1-(3-aminopropyl)piperidine-3-carboxylate
CID 115533707
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
methyl 1-(5-aminopentyl)piperidine-3-carboxylate
CID 115533740
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl (3S)-1-(2-ethoxyethyl)piperidine-3-carboxylate
CID 79038653
methyl 1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylate
CID 79884507
methyl 1-(2-propan-2-yloxyethyl)piperidine-3-carboxylate
CID 78920654
methyl (3S)-1-[4-(diethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115537485
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
CID 79037896

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate (CID 79038062) is methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CCCC#N)C1.
What is the InChIKey of methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate?
The InChIKey is LLPWJACAOOJWCK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 79038062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).