methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate

C16H19ClFNO3 — CID 169210701

IUPACmethyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-10-3-4-12(16(21)22-2)9-19(10)15(20)7-11-5-6-13(18)8-14(11)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12+/m1/s1
InChIKeyBENVHRWQCJDZHM-PWSUYJOCSA-N
MW327.78 g/mol
LogP2.82
Rot. Bonds3

About methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate

methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate (PubChem CID 169210701) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
PubChem CID169210701
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Namemethyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-10-3-4-12(16(21)22-2)9-19(10)15(20)7-11-5-6-13(18)8-14(11)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12+/m1/s1
InChIKeyBENVHRWQCJDZHM-PWSUYJOCSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate (CID 169210701) is methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate is COC(=O)[C@H]1CC[C@@H](C)N(C(=O)Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate?
The InChIKey is BENVHRWQCJDZHM-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-10-3-4-12(16(21)22-2)9-19(10)15(20)7-11-5-6-13(18)8-14(11)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate?
methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate has a molecular weight of 327.78 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylate is sourced from PubChem (CID 169210701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).