ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate

C16H27NO2 — CID 81338593

IUPACethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC2CC3CCC2C3)C1
InChIInChI=1S/C16H27NO2/c1-2-19-16(18)14-4-3-7-17(10-14)11-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyHBAATYUIZIAAIM-YFXXHVASSA-N
MW265.40 g/mol
LogP2.70
Rot. Bonds4

About ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate (PubChem CID 81338593) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate
PubChem CID81338593
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC2CC3CCC2C3)C1
InChIInChI=1S/C16H27NO2/c1-2-19-16(18)14-4-3-7-17(10-14)11-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyHBAATYUIZIAAIM-YFXXHVASSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3S)-1-(bicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylate
CID 81344758
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(oxan-4-ylmethyl)piperidine-3-carboxylate
CID 81338184
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl (3R)-1-(2-hydroxy-2-methylpropyl)piperidine-3-carboxylate
CID 81339381
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate (CID 81338593) is ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC2CC3CCC2C3)C1.
What is the InChIKey of ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate?
The InChIKey is HBAATYUIZIAAIM-YFXXHVASSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-19-16(18)14-4-3-7-17(10-14)11-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).