benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate

C21H26N4O2 — CID 102541660

IUPACbenzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1cccnc1N1CCNCC1
InChIInChI=1S/C21H26N4O2/c26-21(27-16-17-6-2-1-3-7-17)25-13-5-9-19(25)18-8-4-10-23-20(18)24-14-11-22-12-15-24/h1-4,6-8,10,19,22H,5,9,11-16H2
InChIKeyWUDTVHUBROTUJS-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.96
Rot. Bonds4

About benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate

benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 102541660) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID102541660
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Namebenzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1cccnc1N1CCNCC1
InChIInChI=1S/C21H26N4O2/c26-21(27-16-17-6-2-1-3-7-17)25-13-5-9-19(25)18-8-4-10-23-20(18)24-14-11-22-12-15-24/h1-4,6-8,10,19,22H,5,9,11-16H2
InChIKeyWUDTVHUBROTUJS-UHFFFAOYSA-N
XLogP2.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(2-piperazin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541678
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
1-[3-(1-benzylpiperidin-2-yl)-2-pyridinyl]piperazine
CID 102541676
benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
CID 102542185
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102541216
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
phenyl-[2-(2-piperidin-1-yl-3-pyridinyl)piperidin-1-yl]methanone
CID 102541555
benzyl 2-(5H-cyclopenta[b]pyridin-6-yl)piperazine-1-carboxylate;hydrochloride
CID 159277113

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate (CID 102541660) is benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1c1cccnc1N1CCNCC1.
What is the InChIKey of benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is WUDTVHUBROTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-21(27-16-17-6-2-1-3-7-17)25-13-5-9-19(25)18-8-4-10-23-20(18)24-14-11-22-12-15-24/h1-4,6-8,10,19,22H,5,9,11-16H2.
What are the key properties of benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).