ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate

C27H33ClN2O3 — CID 93000733

IUPACethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C27H33ClN2O3/c1-2-33-27(32)23-11-7-15-29(19-23)26(31)22-13-14-25(21-9-4-3-5-10-21)30(18-22)17-20-8-6-12-24(28)16-20/h3-6,8-10,12,16,22-23,25H,2,7,11,13-15,17-19H2,1H3/t22-,23-,25-/m1/s1
InChIKeyYJDWVSYNFLLGEO-VDKIKQQVSA-N
MW469.03 g/mol
LogP5.09
Rot. Bonds6

About ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 93000733) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID93000733
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Nameethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C27H33ClN2O3/c1-2-33-27(32)23-11-7-15-29(19-23)26(31)22-13-14-25(21-9-4-3-5-10-21)30(18-22)17-20-8-6-12-24(28)16-20/h3-6,8-10,12,16,22-23,25H,2,7,11,13-15,17-19H2,1H3/t22-,23-,25-/m1/s1
InChIKeyYJDWVSYNFLLGEO-VDKIKQQVSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[1-[(3-chlorophenyl)methyl]-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 42869813
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
(3R,6S)-1-[(3-chlorophenyl)methyl]-6-phenyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93000723
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109661
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
CID 134082589
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate (CID 93000733) is ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is YJDWVSYNFLLGEO-VDKIKQQVSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-2-33-27(32)23-11-7-15-29(19-23)26(31)22-13-14-25(21-9-4-3-5-10-21)30(18-22)17-20-8-6-12-24(28)16-20/h3-6,8-10,12,16,22-23,25H,2,7,11,13-15,17-19H2,1H3/t22-,23-,25-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 469.03 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93000733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).