(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine

C25H31Cl2NO2 — CID 141203576

IUPAC(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine
SMILESCOC1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2)CC1
InChIInChI=1S/C25H31Cl2NO2/c1-29-21-9-7-20(8-10-21)28-12-11-19(16-28)13-23-24(26)14-22(15-25(23)27)30-17-18-5-3-2-4-6-18/h2-6,14-15,19-21H,7-13,16-17H2,1H3/t19-,20?,21?/m0/s1
InChIKeyXABHPNXJNXMBQX-MWXLCCTBSA-N
MW448.43 g/mol
LogP6.39
Rot. Bonds7

About (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine

(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine (PubChem CID 141203576) has the molecular formula C25H31Cl2NO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine
PubChem CID141203576
Molecular FormulaC25H31Cl2NO2
Molecular Weight448.43 g/mol
Exact Mass447.17
IUPAC Name(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine
SMILESCOC1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2)CC1
InChIInChI=1S/C25H31Cl2NO2/c1-29-21-9-7-20(8-10-21)28-12-11-19(16-28)13-23-24(26)14-22(15-25(23)27)30-17-18-5-3-2-4-6-18/h2-6,14-15,19-21H,7-13,16-17H2,1H3/t19-,20?,21?/m0/s1
InChIKeyXABHPNXJNXMBQX-MWXLCCTBSA-N
XLogP6.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol
CID 141203578
4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141189380
3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 70078502
4-[(2-chlorophenyl)methyl]-1-[2-(4-phenylmethoxyphenoxy)ethyl]piperidine
CID 70293631
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671553
3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one
CID 68648055
(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647772
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 143567957
2-(2-chloro-4-phenylmethoxyphenyl)oxirane
CID 146020828
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine?
The IUPAC name of (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine (CID 141203576) is (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine.
What is the SMILES notation for (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine?
The canonical SMILES for (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine is COC1CCC(N2CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C2)CC1.
What is the InChIKey of (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine?
The InChIKey is XABHPNXJNXMBQX-MWXLCCTBSA-N. The full InChI is InChI=1S/C25H31Cl2NO2/c1-29-21-9-7-20(8-10-21)28-12-11-19(16-28)13-23-24(26)14-22(15-25(23)27)30-17-18-5-3-2-4-6-18/h2-6,14-15,19-21H,7-13,16-17H2,1H3/t19-,20?,21?/m0/s1.
What are the key properties of (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine?
(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine has a molecular weight of 448.43 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine is sourced from PubChem (CID 141203576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).