tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid

C20H33ClN6O4 — CID 87793274

IUPACtert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCNCC1.O=C(O)NC1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C10H13ClN4O2.C10H20N2O2/c11-8-1-2-9(14-13-8)15-5-3-7(4-6-15)12-10(16)17;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h1-2,7,12H,3-6H2,(H,16,17);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyFDRCWLHBOWRHLU-UHFFFAOYSA-N
MW456.98 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid

tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid (PubChem CID 87793274) has the molecular formula C20H33ClN6O4 and a molecular weight of 456.98 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid
PubChem CID87793274
Molecular FormulaC20H33ClN6O4
Molecular Weight456.98 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCNCC1.O=C(O)NC1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C10H13ClN4O2.C10H20N2O2/c11-8-1-2-9(14-13-8)15-5-3-7(4-6-15)12-10(16)17;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h1-2,7,12H,3-6H2,(H,16,17);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyFDRCWLHBOWRHLU-UHFFFAOYSA-N
XLogP2.63
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamate
CID 15124700
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid (CID 87793274) is tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid is CC(C)(C)OC(=O)NC1CCNCC1.O=C(O)NC1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid?
The InChIKey is FDRCWLHBOWRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2.C10H20N2O2/c11-8-1-2-9(14-13-8)15-5-3-7(4-6-15)12-10(16)17;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h1-2,7,12H,3-6H2,(H,16,17);8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid?
tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid has a molecular weight of 456.98 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 87793274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).