tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate

C20H30ClN5O3 — CID 71870562

IUPACtert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1C(=O)C1CCCN(c2ccc(Cl)nn2)C1
InChIInChI=1S/C20H30ClN5O3/c1-20(2,3)29-19(28)22-12-15-7-5-11-26(15)18(27)14-6-4-10-25(13-14)17-9-8-16(21)23-24-17/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28)
InChIKeyACRITGNGTIKEJB-UHFFFAOYSA-N
MW423.95 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 71870562) has the molecular formula C20H30ClN5O3 and a molecular weight of 423.95 g/mol. Its IUPAC name is tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID71870562
Molecular FormulaC20H30ClN5O3
Molecular Weight423.95 g/mol
Exact Mass423.20
IUPAC Nametert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1C(=O)C1CCCN(c2ccc(Cl)nn2)C1
InChIInChI=1S/C20H30ClN5O3/c1-20(2,3)29-19(28)22-12-15-7-5-11-26(15)18(27)14-6-4-10-25(13-14)17-9-8-16(21)23-24-17/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28)
InChIKeyACRITGNGTIKEJB-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
(3S)-1-(6-chloropyridazin-3-yl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 51983369
[(3R)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 96557217
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 94178167
(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94161671
tert-butyl N-[[(2R)-1-[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]piperidin-2-yl]methyl]carbamate
CID 97221337
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
(3R)-1-(6-chloropyridazin-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51983348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate (CID 71870562) is tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN1C(=O)C1CCCN(c2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is ACRITGNGTIKEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O3/c1-20(2,3)29-19(28)22-12-15-7-5-11-26(15)18(27)14-6-4-10-25(13-14)17-9-8-16(21)23-24-17/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28).
What are the key properties of tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 423.95 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 71870562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).