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

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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).