methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C16H22BrNO4 — CID 131722439

IUPACmethyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(CBr)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-13-7-5-6-12(8-13)9-17/h5-8H,9-11H2,1-4H3
InChIKeyFOSRPLDZCNLNNF-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 131722439) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID131722439
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(CBr)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-13-7-5-6-12(8-13)9-17/h5-8H,9-11H2,1-4H3
InChIKeyFOSRPLDZCNLNNF-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139401086
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 19011439
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
CID 136864367
2-[5-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 54080095
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 11221897
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 131722439) is methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(Cc1cccc(CBr)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is FOSRPLDZCNLNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-13-7-5-6-12(8-13)9-17/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 372.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 131722439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).