methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate

C26H31NO2 — CID 58772421

IUPACmethyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)cc1
InChIInChI=1S/C26H31NO2/c1-29-26(28)21-10-8-19(9-11-21)23-4-2-3-5-24(23)20-12-14-27(15-13-20)25-17-18-6-7-22(25)16-18/h2-5,8-11,18,20,22,25H,6-7,12-17H2,1H3/t18-,22?,25-/m0/s1
InChIKeyPQIRWIKJXATPFN-YHLDMFKXSA-N
MW389.54 g/mol
LogP5.51
Rot. Bonds4

About methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate

methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate (PubChem CID 58772421) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate
PubChem CID58772421
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Namemethyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)cc1
InChIInChI=1S/C26H31NO2/c1-29-26(28)21-10-8-19(9-11-21)23-4-2-3-5-24(23)20-12-14-27(15-13-20)25-17-18-6-7-22(25)16-18/h2-5,8-11,18,20,22,25H,6-7,12-17H2,1H3/t18-,22?,25-/m0/s1
InChIKeyPQIRWIKJXATPFN-YHLDMFKXSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate with MolForge

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine
CID 58772170
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine
CID 58772096
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
2-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenol
CID 58772232
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-fluorophenyl)piperidine
CID 58772016
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-ethoxyphenyl)piperidine
CID 58772230
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-cyclopentyloxyphenyl)piperidine
CID 58772373
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,5-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772399
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772124

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate?
The IUPAC name of methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate (CID 58772421) is methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)cc1.
What is the InChIKey of methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate?
The InChIKey is PQIRWIKJXATPFN-YHLDMFKXSA-N. The full InChI is InChI=1S/C26H31NO2/c1-29-26(28)21-10-8-19(9-11-21)23-4-2-3-5-24(23)20-12-14-27(15-13-20)25-17-18-6-7-22(25)16-18/h2-5,8-11,18,20,22,25H,6-7,12-17H2,1H3/t18-,22?,25-/m0/s1.
What are the key properties of methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate?
methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate has a molecular weight of 389.54 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate is sourced from PubChem (CID 58772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).