piperidin-4-yl 1-phenylcycloheptane-1-carboxylate

C19H27NO2 — CID 90705729

IUPACpiperidin-4-yl 1-phenylcycloheptane-1-carboxylate
SMILESO=C(OC1CCNCC1)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C19H27NO2/c21-18(22-17-10-14-20-15-11-17)19(12-6-1-2-7-13-19)16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2
InChIKeyDFGJSMBEDNEJAP-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.57
Rot. Bonds3

About piperidin-4-yl 1-phenylcycloheptane-1-carboxylate

piperidin-4-yl 1-phenylcycloheptane-1-carboxylate (PubChem CID 90705729) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is piperidin-4-yl 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-yl 1-phenylcycloheptane-1-carboxylate
PubChem CID90705729
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namepiperidin-4-yl 1-phenylcycloheptane-1-carboxylate
SMILESO=C(OC1CCNCC1)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C19H27NO2/c21-18(22-17-10-14-20-15-11-17)19(12-6-1-2-7-13-19)16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2
InChIKeyDFGJSMBEDNEJAP-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
CID 71244251
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
CID 71101482
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
CID 24987734
(1-methylpyrrolidin-3-yl) 1-phenylcyclopentane-1-carboxylate
CID 46213454
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162
[(3S)-1-methylpyrrolidin-3-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213520
1-(2-piperidin-4-ylphenyl)cyclohexane-1-carboxylic acid
CID 117463979
[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70807097
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
CID 124776084

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of piperidin-4-yl 1-phenylcycloheptane-1-carboxylate (CID 90705729) is piperidin-4-yl 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for piperidin-4-yl 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for piperidin-4-yl 1-phenylcycloheptane-1-carboxylate is O=C(OC1CCNCC1)C1(c2ccccc2)CCCCCC1.
What is the InChIKey of piperidin-4-yl 1-phenylcycloheptane-1-carboxylate?
The InChIKey is DFGJSMBEDNEJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c21-18(22-17-10-14-20-15-11-17)19(12-6-1-2-7-13-19)16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2.
What are the key properties of piperidin-4-yl 1-phenylcycloheptane-1-carboxylate?
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 90705729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).