tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate

C21H29N3O6 — CID 166810327

IUPACtert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-20(2,3)29-18(26)23-15(17(25)28-7)11-13-8-9-16-14(10-13)12-22-24(16)19(27)30-21(4,5)6/h8-10,12,15H,11H2,1-7H3,(H,23,26)/t15-/m0/s1
InChIKeyQHNNIYKFJKYZET-HNNXBMFYSA-N
MW419.48 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate

tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate (PubChem CID 166810327) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
PubChem CID166810327
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-20(2,3)29-18(26)23-15(17(25)28-7)11-13-8-9-16-14(10-13)12-22-24(16)19(27)30-21(4,5)6/h8-10,12,15H,11H2,1-7H3,(H,23,26)/t15-/m0/s1
InChIKeyQHNNIYKFJKYZET-HNNXBMFYSA-N
XLogP3.43
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
CID 178139552
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-phenoxyquinolin-6-yl)propanoate
CID 129369183
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166462068
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate (CID 166810327) is tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate is COC(=O)[C@H](Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate?
The InChIKey is QHNNIYKFJKYZET-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-20(2,3)29-18(26)23-15(17(25)28-7)11-13-8-9-16-14(10-13)12-22-24(16)19(27)30-21(4,5)6/h8-10,12,15H,11H2,1-7H3,(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate?
tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate is sourced from PubChem (CID 166810327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).