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

C15H23ClN4O2 — CID 97174709

IUPACtert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2ccc(Cl)nn2)C1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)17-8-11-6-7-20(9-11)10-12-4-5-13(16)19-18-12/h4-5,11H,6-10H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyBWINHLDISJROFX-NSHDSACASA-N
MW326.83 g/mol
LogP2.48
Rot. Bonds4

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

tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 97174709) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID97174709
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2ccc(Cl)nn2)C1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)17-8-11-6-7-20(9-11)10-12-4-5-13(16)19-18-12/h4-5,11H,6-10H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyBWINHLDISJROFX-NSHDSACASA-N
XLogP2.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]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

tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 97174709) is tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is BWINHLDISJROFX-NSHDSACASA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)17-8-11-6-7-20(9-11)10-12-4-5-13(16)19-18-12/h4-5,11H,6-10H2,1-3H3,(H,17,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 326.83 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).