tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate

C13H19ClN4O3 — CID 133380878

IUPACtert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19)/t8-/m0/s1
InChIKeyVVSAUJKTOIFUSB-QMMMGPOBSA-N
MW314.77 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133380878) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID133380878
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Nametert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19)/t8-/m0/s1
InChIKeyVVSAUJKTOIFUSB-QMMMGPOBSA-N
XLogP1.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
CID 158850415
1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 156534145
[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
CID 156534230
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
CID 156563079
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156534284
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
CID 160796904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate (CID 133380878) is tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is VVSAUJKTOIFUSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 314.77 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).