tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate

C18H28N4O2 — CID 102541661

IUPACtert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccnc1N1CCNCC1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-5-7-15(22)14-6-4-8-20-16(14)21-12-9-19-10-13-21/h4,6,8,15,19H,5,7,9-13H2,1-3H3
InChIKeyAIDGGMOGTVXPPN-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.56
Rot. Bonds2

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

tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 102541661) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID102541661
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccnc1N1CCNCC1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-5-7-15(22)14-6-4-8-20-16(14)21-12-9-19-10-13-21/h4,6,8,15,19H,5,7,9-13H2,1-3H3
InChIKeyAIDGGMOGTVXPPN-UHFFFAOYSA-N
XLogP2.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541678
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 2-[2-(2-methylpropylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540145
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
1-[3-(1-propan-2-ylpiperidin-2-yl)-2-pyridinyl]piperazine
CID 102541673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate (CID 102541661) is tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cccnc1N1CCNCC1.
What is the InChIKey of tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is AIDGGMOGTVXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-5-7-15(22)14-6-4-8-20-16(14)21-12-9-19-10-13-21/h4,6,8,15,19H,5,7,9-13H2,1-3H3.
What are the key properties of tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102541661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).