methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

C19H27NO6 — CID 58338883

IUPACmethyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(22)20(17(23)26-19(4,5)6)12-13-8-10-14(11-9-13)15(21)24-7/h8-11H,12H2,1-7H3
InChIKeyKASNTYKGCMCXIE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.15
Rot. Bonds3

About methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (PubChem CID 58338883) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
PubChem CID58338883
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namemethyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(22)20(17(23)26-19(4,5)6)12-13-8-10-14(11-9-13)15(21)24-7/h8-11H,12H2,1-7H3
InChIKeyKASNTYKGCMCXIE-UHFFFAOYSA-N
XLogP4.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate
CID 69249654
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (CID 58338883) is methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The InChIKey is KASNTYKGCMCXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-18(2,3)25-16(22)20(17(23)26-19(4,5)6)12-13-8-10-14(11-9-13)15(21)24-7/h8-11H,12H2,1-7H3.
What are the key properties of methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58338883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).