methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate

C12H14ClN3O2 — CID 90993851

IUPACmethyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
SMILESCOC(=O)C(N=[N+]=[N-])C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O2/c1-12(2,8-4-6-9(13)7-5-8)10(15-16-14)11(17)18-3/h4-7,10H,1-3H3
InChIKeyMSAGSHJHUUHZTG-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate

methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 90993851) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
PubChem CID90993851
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Namemethyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
SMILESCOC(=O)C(N=[N+]=[N-])C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O2/c1-12(2,8-4-6-9(13)7-5-8)10(15-16-14)11(17)18-3/h4-7,10H,1-3H3
InChIKeyMSAGSHJHUUHZTG-UHFFFAOYSA-N
XLogP3.47
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl 2-[(2-azido-4-chlorobenzoyl)amino]propanoate
CID 138737748
methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate
CID 146201623

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate (CID 90993851) is methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate is COC(=O)C(N=[N+]=[N-])C(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is MSAGSHJHUUHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-12(2,8-4-6-9(13)7-5-8)10(15-16-14)11(17)18-3/h4-7,10H,1-3H3.
What are the key properties of methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate?
methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 267.72 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 90993851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).