methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

C15H22N2O4 — CID 58018330

IUPACmethyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17(4)9-10-6-7-12(16)11(8-10)13(18)20-5/h6-8H,9,16H2,1-5H3
InChIKeyZJQXVOCPAURZRW-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (PubChem CID 58018330) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
PubChem CID58018330
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17(4)9-10-6-7-12(16)11(8-10)13(18)20-5/h6-8H,9,16H2,1-5H3
InChIKeyZJQXVOCPAURZRW-UHFFFAOYSA-N
XLogP2.42
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (CID 58018330) is methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is COC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The InChIKey is ZJQXVOCPAURZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17(4)9-10-6-7-12(16)11(8-10)13(18)20-5/h6-8H,9,16H2,1-5H3.
What are the key properties of methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58018330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).