(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

C16H24ClNO3 — CID 72901455

IUPAC(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
SMILESCOc1cc(Cl)c(CN2CC[C@](C)(O)[C@H](C)C2)c(OC)c1
InChIInChI=1S/C16H24ClNO3/c1-11-9-18(6-5-16(11,2)19)10-13-14(17)7-12(20-3)8-15(13)21-4/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
InChIKeyFNELBNAVECLMMI-BZNIZROVSA-N
MW313.82 g/mol
LogP2.95
Rot. Bonds4

About (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol (PubChem CID 72901455) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
PubChem CID72901455
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
SMILESCOc1cc(Cl)c(CN2CC[C@](C)(O)[C@H](C)C2)c(OC)c1
InChIInChI=1S/C16H24ClNO3/c1-11-9-18(6-5-16(11,2)19)10-13-14(17)7-12(20-3)8-15(13)21-4/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
InChIKeyFNELBNAVECLMMI-BZNIZROVSA-N
XLogP2.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol (CID 72901455) is (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol is COc1cc(Cl)c(CN2CC[C@](C)(O)[C@H](C)C2)c(OC)c1.
What is the InChIKey of (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol?
The InChIKey is FNELBNAVECLMMI-BZNIZROVSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-11-9-18(6-5-16(11,2)19)10-13-14(17)7-12(20-3)8-15(13)21-4/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol?
(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol has a molecular weight of 313.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol is sourced from PubChem (CID 72901455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).