1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate

C14H18ClNO2 — CID 3152963

IUPAC1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyLAFOFHUBJDGESJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.98
Rot. Bonds4

About 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate

1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate (PubChem CID 3152963) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate
PubChem CID3152963
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyLAFOFHUBJDGESJ-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate (CID 3152963) is 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate is CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate?
The InChIKey is LAFOFHUBJDGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate?
1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate has a molecular weight of 267.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate is sourced from PubChem (CID 3152963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).