ethyl (3S)-1-hexylpiperidine-3-carboxylate

C14H27NO2 — CID 81337885

IUPACethyl (3S)-1-hexylpiperidine-3-carboxylate
SMILESCCCCCCN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C14H27NO2/c1-3-5-6-7-10-15-11-8-9-13(12-15)14(16)17-4-2/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyFSUVKBREXSNVPH-ZDUSSCGKSA-N
MW241.37 g/mol
LogP2.84
Rot. Bonds7

About ethyl (3S)-1-hexylpiperidine-3-carboxylate

ethyl (3S)-1-hexylpiperidine-3-carboxylate (PubChem CID 81337885) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl (3S)-1-hexylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-hexylpiperidine-3-carboxylate
PubChem CID81337885
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl (3S)-1-hexylpiperidine-3-carboxylate
SMILESCCCCCCN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C14H27NO2/c1-3-5-6-7-10-15-11-8-9-13(12-15)14(16)17-4-2/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyFSUVKBREXSNVPH-ZDUSSCGKSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl (3R)-1-[3-(dimethylamino)propyl]piperidine-3-carboxylate
CID 103785632
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
(3S)-1-dodecylpiperidine-3-carboxamide
CID 98141559
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-(3-methylsulfonyloxypropyl)piperidine-3-carboxylate
CID 19261841
ethyl 1-(3-azidopropyl)piperidine-3-carboxylate
CID 61396117
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-hexylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-hexylpiperidine-3-carboxylate (CID 81337885) is ethyl (3S)-1-hexylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-hexylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-hexylpiperidine-3-carboxylate is CCCCCCN1CCC[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-1-hexylpiperidine-3-carboxylate?
The InChIKey is FSUVKBREXSNVPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27NO2/c1-3-5-6-7-10-15-11-8-9-13(12-15)14(16)17-4-2/h13H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-hexylpiperidine-3-carboxylate?
ethyl (3S)-1-hexylpiperidine-3-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-hexylpiperidine-3-carboxylate is sourced from PubChem (CID 81337885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).