[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C17H23ClN2O — CID 120622148

IUPAC[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C17H23ClN2O/c1-12-11-14(8-9-19-12)17(21)20-10-2-3-16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,19H,2-3,8-11H2,1H3/t12-,14-,16?/m0/s1
InChIKeyQUNRQLVTWJETGO-GKPPEQDDSA-N
MW306.84 g/mol
LogP3.39
Rot. Bonds2

About [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120622148) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120622148
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C17H23ClN2O/c1-12-11-14(8-9-19-12)17(21)20-10-2-3-16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,19H,2-3,8-11H2,1H3/t12-,14-,16?/m0/s1
InChIKeyQUNRQLVTWJETGO-GKPPEQDDSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120622148) is [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1.
What is the InChIKey of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is QUNRQLVTWJETGO-GKPPEQDDSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-11-14(8-9-19-12)17(21)20-10-2-3-16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,19H,2-3,8-11H2,1H3/t12-,14-,16?/m0/s1.
What are the key properties of [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 306.84 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).