(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride

C19H21Cl2NO2 — CID 3066307

IUPAC(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OC(CN1CCCC1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO2.ClH/c20-17-10-8-16(9-11-17)19(22)23-18(14-21-12-4-5-13-21)15-6-2-1-3-7-15;/h1-3,6-11,18H,4-5,12-14H2;1H
InChIKeyUSSYCHULKAPNCA-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.76
Rot. Bonds5

About (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride

(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride (PubChem CID 3066307) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride
PubChem CID3066307
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OC(CN1CCCC1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO2.ClH/c20-17-10-8-16(9-11-17)19(22)23-18(14-21-12-4-5-13-21)15-6-2-1-3-7-15;/h1-3,6-11,18H,4-5,12-14H2;1H
InChIKeyUSSYCHULKAPNCA-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride?
The IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride (CID 3066307) is (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride?
The canonical SMILES for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride is Cl.O=C(OC(CN1CCCC1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride?
The InChIKey is USSYCHULKAPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2.ClH/c20-17-10-8-16(9-11-17)19(22)23-18(14-21-12-4-5-13-21)15-6-2-1-3-7-15;/h1-3,6-11,18H,4-5,12-14H2;1H.
What are the key properties of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride?
(1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride has a molecular weight of 366.29 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 3066307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).