benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate

C17H20N2O2 — CID 121400104

IUPACbenzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C2=CCCN=C2)C1
InChIInChI=1S/C17H20N2O2/c20-17(21-13-14-5-2-1-3-6-14)19-10-8-16(12-19)15-7-4-9-18-11-15/h1-3,5-7,11,16H,4,8-10,12-13H2
InChIKeyYOXRMEXVFPQYEZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.05
Rot. Bonds3

About benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate

benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate (PubChem CID 121400104) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate
PubChem CID121400104
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namebenzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C2=CCCN=C2)C1
InChIInChI=1S/C17H20N2O2/c20-17(21-13-14-5-2-1-3-6-14)19-10-8-16(12-19)15-7-4-9-18-11-15/h1-3,5-7,11,16H,4,8-10,12-13H2
InChIKeyYOXRMEXVFPQYEZ-UHFFFAOYSA-N
XLogP3.05
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate (CID 121400104) is benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C2=CCCN=C2)C1.
What is the InChIKey of benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is YOXRMEXVFPQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-17(21-13-14-5-2-1-3-6-14)19-10-8-16(12-19)15-7-4-9-18-11-15/h1-3,5-7,11,16H,4,8-10,12-13H2.
What are the key properties of benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate?
benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121400104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).