isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate

C12H15BrN2O3 — CID 172715255

IUPACisocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(N)Cc1ccc(Br)cc1.N=C=O
InChIInChI=1S/C11H14BrNO2.CHNO/c1-11(13,10(14)15-2)7-8-3-5-9(12)6-4-8;2-1-3/h3-6H,7,13H2,1-2H3;2H/t11-;/m1./s1
InChIKeyFTUVBAYUPFNMED-RFVHGSKJSA-N
MW315.17 g/mol
LogP1.78
Rot. Bonds3

About isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate

isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate (PubChem CID 172715255) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameisocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
PubChem CID172715255
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameisocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(N)Cc1ccc(Br)cc1.N=C=O
InChIInChI=1S/C11H14BrNO2.CHNO/c1-11(13,10(14)15-2)7-8-3-5-9(12)6-4-8;2-1-3/h3-6H,7,13H2,1-2H3;2H/t11-;/m1./s1
InChIKeyFTUVBAYUPFNMED-RFVHGSKJSA-N
XLogP1.78
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
CID 90842063
methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
CID 134948255
methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
CID 58354422
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate?
The IUPAC name of isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate (CID 172715255) is isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate.
What is the SMILES notation for isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate?
The canonical SMILES for isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate is COC(=O)[C@](C)(N)Cc1ccc(Br)cc1.N=C=O.
What is the InChIKey of isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate?
The InChIKey is FTUVBAYUPFNMED-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H14BrNO2.CHNO/c1-11(13,10(14)15-2)7-8-3-5-9(12)6-4-8;2-1-3/h3-6H,7,13H2,1-2H3;2H/t11-;/m1./s1.
What are the key properties of isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate?
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate has a molecular weight of 315.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate is sourced from PubChem (CID 172715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).