ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate

C20H22Cl2N2O2 — CID 92984916

IUPACethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1
InChIInChI=1S/C20H22Cl2N2O2/c1-2-26-20(25)16-4-3-7-24(13-16)12-14-8-17(11-23-10-14)15-5-6-18(21)19(22)9-15/h5-6,8-11,16H,2-4,7,12-13H2,1H3/t16-/m1/s1
InChIKeyYUQRUPAUJDCAHZ-MRXNPFEDSA-N
MW393.31 g/mol
LogP4.83
Rot. Bonds5

About ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate

ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate (PubChem CID 92984916) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
PubChem CID92984916
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Nameethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1
InChIInChI=1S/C20H22Cl2N2O2/c1-2-26-20(25)16-4-3-7-24(13-16)12-14-8-17(11-23-10-14)15-5-6-18(21)19(22)9-15/h5-6,8-11,16H,2-4,7,12-13H2,1H3/t16-/m1/s1
InChIKeyYUQRUPAUJDCAHZ-MRXNPFEDSA-N
XLogP4.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984931
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate (CID 92984916) is ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1.
What is the InChIKey of ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The InChIKey is YUQRUPAUJDCAHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-2-26-20(25)16-4-3-7-24(13-16)12-14-8-17(11-23-10-14)15-5-6-18(21)19(22)9-15/h5-6,8-11,16H,2-4,7,12-13H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate has a molecular weight of 393.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 92984916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).