benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate

C17H17ClN2O2 — CID 130472322

IUPACbenzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C17H17ClN2O2/c18-15-6-7-16(19-10-15)14-8-9-20(11-14)17(21)22-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2
InChIKeyVMSDLUYJMKYOLI-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.86
Rot. Bonds3

About benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate

benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 130472322) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID130472322
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namebenzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C17H17ClN2O2/c18-15-6-7-16(19-10-15)14-8-9-20(11-14)17(21)22-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2
InChIKeyVMSDLUYJMKYOLI-UHFFFAOYSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 86674634
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CID 54127697
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CID 130472055
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benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate
CID 121400104
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate (CID 130472322) is benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(Cl)cn2)C1.
What is the InChIKey of benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is VMSDLUYJMKYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-15-6-7-16(19-10-15)14-8-9-20(11-14)17(21)22-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2.
What are the key properties of benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate?
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130472322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).