methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate

C17H26ClN5O4 — CID 156703435

IUPACmethyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OC1CCN(c2cc(Cl)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C17H26ClN5O4/c1-17(2,3)13(15(24)26-4)20-16(25)27-10-5-7-23(8-6-10)11-9-12(18)21-22-14(11)19/h9-10,13H,5-8H2,1-4H3,(H2,19,22)(H,20,25)/t13-/m1/s1
InChIKeyDPEGRSMDACZCNL-CYBMUJFWSA-N
MW399.88 g/mol
LogP1.99
Rot. Bonds4

About methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate

methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate (PubChem CID 156703435) has the molecular formula C17H26ClN5O4 and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate
PubChem CID156703435
Molecular FormulaC17H26ClN5O4
Molecular Weight399.88 g/mol
Exact Mass399.17
IUPAC Namemethyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OC1CCN(c2cc(Cl)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C17H26ClN5O4/c1-17(2,3)13(15(24)26-4)20-16(25)27-10-5-7-23(8-6-10)11-9-12(18)21-22-14(11)19/h9-10,13H,5-8H2,1-4H3,(H2,19,22)(H,20,25)/t13-/m1/s1
InChIKeyDPEGRSMDACZCNL-CYBMUJFWSA-N
XLogP1.99
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
CID 168903628
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
methyl 4-[1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 176563101
methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 178074036
[1-(3-amino-6-bromopyrazin-2-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 123305693
3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
CID 166643499
tert-butyl 8-(3-amino-6-chloropyridazin-4-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 168901287
diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate
CID 166643407
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882
[1-[6-chloro-4-(hydrazinecarbonyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
CID 174640244
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 174432844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate (CID 156703435) is methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)OC1CCN(c2cc(Cl)nnc2N)CC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate?
The InChIKey is DPEGRSMDACZCNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26ClN5O4/c1-17(2,3)13(15(24)26-4)20-16(25)27-10-5-7-23(8-6-10)11-9-12(18)21-22-14(11)19/h9-10,13H,5-8H2,1-4H3,(H2,19,22)(H,20,25)/t13-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate has a molecular weight of 399.88 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 156703435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).