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

C14H18Cl2NO2- — CID 53351884

IUPAC1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C14H18ClNO2.ClH/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;1H/p-1
InChIKeyKGEDJJPTAHHIKR-UHFFFAOYSA-M
MW303.21 g/mol
LogP-0.01
Rot. Bonds4

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

1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride (PubChem CID 53351884) has the molecular formula C14H18Cl2NO2- and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride
PubChem CID53351884
Molecular FormulaC14H18Cl2NO2-
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C14H18ClNO2.ClH/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;1H/p-1
InChIKeyKGEDJJPTAHHIKR-UHFFFAOYSA-M
XLogP-0.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 5-0.01
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 chloride?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride (CID 53351884) is 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride is CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1.[Cl-].
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride?
The InChIKey is KGEDJJPTAHHIKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18ClNO2.ClH/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;1H/p-1.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride?
1-pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride has a molecular weight of 303.21 g/mol, XLogP of -0.01, 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 chloride is sourced from PubChem (CID 53351884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).