methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate

C21H24ClNO2 — CID 11002843

IUPACmethyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO2/c1-25-21(24)20-15-23(13-11-16-5-3-2-4-6-16)14-12-19(20)17-7-9-18(22)10-8-17/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1
InChIKeyBGZDNABQVVRBEL-UXHICEINSA-N
MW357.88 g/mol
LogP4.16
Rot. Bonds5

About methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate

methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate (PubChem CID 11002843) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate
PubChem CID11002843
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Namemethyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO2/c1-25-21(24)20-15-23(13-11-16-5-3-2-4-6-16)14-12-19(20)17-7-9-18(22)10-8-17/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1
InChIKeyBGZDNABQVVRBEL-UXHICEINSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate (CID 11002843) is methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate is COC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is BGZDNABQVVRBEL-UXHICEINSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-25-21(24)20-15-23(13-11-16-5-3-2-4-6-16)14-12-19(20)17-7-9-18(22)10-8-17/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate?
methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 357.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 11002843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).