methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate

C13H17N3O6 — CID 149435265

IUPACmethyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)OC)c(C)c(NC(=O)OC)c1
InChIInChI=1S/C13H17N3O6/c1-7-9(15-12(18)21-3)5-8(14-11(17)20-2)6-10(7)16-13(19)22-4/h5-6H,1-4H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyZQKQRYXEVOEHED-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.53
Rot. Bonds3

About methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate

methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate (PubChem CID 149435265) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate
PubChem CID149435265
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namemethyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)OC)c(C)c(NC(=O)OC)c1
InChIInChI=1S/C13H17N3O6/c1-7-9(15-12(18)21-3)5-8(14-11(17)20-2)6-10(7)16-13(19)22-4/h5-6H,1-4H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyZQKQRYXEVOEHED-UHFFFAOYSA-N
XLogP2.53
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3,5-diethylphenyl)carbamate
CID 13150461
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CID 61269197
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
CID 166415130
ethane;methyl N-[4-fluoro-3-(hydroxyamino)phenyl]carbamate
CID 143021974
methyl N-[2,4-dianilino-5-(methoxycarbonylamino)phenyl]carbamate
CID 23026427
methyl N-(2-methyl-4-pyridinyl)carbamate
CID 110756833
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
CID 162110365
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415

Frequently Asked Questions

What is the IUPAC name of methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate (CID 149435265) is methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate is COC(=O)Nc1cc(NC(=O)OC)c(C)c(NC(=O)OC)c1.
What is the InChIKey of methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate?
The InChIKey is ZQKQRYXEVOEHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-7-9(15-12(18)21-3)5-8(14-11(17)20-2)6-10(7)16-13(19)22-4/h5-6H,1-4H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate?
methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate has a molecular weight of 311.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 149435265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).