[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone

C16H20ClNO2 — CID 123667986

IUPAC[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCOC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-11-8-18(16(19)13-6-7-20-10-13)9-15(11)12-2-4-14(17)5-3-12/h2-5,11,13,15H,6-10H2,1H3/t11-,13?,15-/m1/s1
InChIKeyXWCXIHHYDKESCI-IMORHIPNSA-N
MW293.79 g/mol
LogP2.94
Rot. Bonds2

About [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone

[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 123667986) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID123667986
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCOC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-11-8-18(16(19)13-6-7-20-10-13)9-15(11)12-2-4-14(17)5-3-12/h2-5,11,13,15H,6-10H2,1H3/t11-,13?,15-/m1/s1
InChIKeyXWCXIHHYDKESCI-IMORHIPNSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 123667986) is [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone is C[C@@H]1CN(C(=O)C2CCOC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is XWCXIHHYDKESCI-IMORHIPNSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11-8-18(16(19)13-6-7-20-10-13)9-15(11)12-2-4-14(17)5-3-12/h2-5,11,13,15H,6-10H2,1H3/t11-,13?,15-/m1/s1.
What are the key properties of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 293.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 123667986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).