1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

C14H18ClNO2 — CID 91830298

IUPAC1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(c2ccccc2Cl)C1
InChIInChI=1S/C14H18ClNO2/c1-18-9-7-14(17)16-8-6-11(10-16)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3
InChIKeyWDTRAIYFUZZNKC-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.69
Rot. Bonds4

About 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 91830298) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID91830298
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(c2ccccc2Cl)C1
InChIInChI=1S/C14H18ClNO2/c1-18-9-7-14(17)16-8-6-11(10-16)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3
InChIKeyWDTRAIYFUZZNKC-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 91830298) is 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(c2ccccc2Cl)C1.
What is the InChIKey of 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is WDTRAIYFUZZNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-18-9-7-14(17)16-8-6-11(10-16)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 267.76 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 91830298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).