methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H18N4O4 — CID 23385789

IUPACmethyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCN=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N4O4/c1-10(2,3)18-9(16)13-7(8(15)17-4)5-6-12-14-11/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyYZQHQNKUOJENPQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.75
Rot. Bonds5

About methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 23385789) has the molecular formula C10H18N4O4 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID23385789
Molecular FormulaC10H18N4O4
Molecular Weight258.28 g/mol
Exact Mass258.13
IUPAC Namemethyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCN=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N4O4/c1-10(2,3)18-9(16)13-7(8(15)17-4)5-6-12-14-11/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyYZQHQNKUOJENPQ-UHFFFAOYSA-N
XLogP1.75
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl N-(5-azido-3-methoxypentyl)carbamate
CID 178200963
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 23385789) is methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCN=[N+]=[N-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is YZQHQNKUOJENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4/c1-10(2,3)18-9(16)13-7(8(15)17-4)5-6-12-14-11/h7H,5-6H2,1-4H3,(H,13,16).
What are the key properties of methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 258.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 23385789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).