(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride

C19H21Cl2NO2 — CID 44533091

IUPAC(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OCC1CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO2.ClH/c20-18-8-6-17(7-9-18)19(22)23-14-16-10-11-21(13-16)12-15-4-2-1-3-5-15;/h1-9,16H,10-14H2;1H
InChIKeyKKGKIPZRXISBFR-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.44
Rot. Bonds5

About (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride

(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride (PubChem CID 44533091) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
PubChem CID44533091
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OCC1CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO2.ClH/c20-18-8-6-17(7-9-18)19(22)23-14-16-10-11-21(13-16)12-15-4-2-1-3-5-15;/h1-9,16H,10-14H2;1H
InChIKeyKKGKIPZRXISBFR-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 97090874
(1-benzylpyrrolidin-3-yl)methyl 3-methoxynaphthalene-2-carboxylate
CID 10690882
(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
CID 67160398
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
2-amino-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553008
2-amino-N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553009
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 66565184

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride?
The IUPAC name of (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride (CID 44533091) is (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride?
The canonical SMILES for (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride is Cl.O=C(OCC1CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride?
The InChIKey is KKGKIPZRXISBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2.ClH/c20-18-8-6-17(7-9-18)19(22)23-14-16-10-11-21(13-16)12-15-4-2-1-3-5-15;/h1-9,16H,10-14H2;1H.
What are the key properties of (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride?
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride has a molecular weight of 366.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 44533091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).