methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

C12H16N2O4 — CID 3237350

IUPACmethyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-3-5-10(6-4-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyFMFPRSAHOQBOCK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.40
Rot. Bonds4

About methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (PubChem CID 3237350) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
PubChem CID3237350
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-3-5-10(6-4-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyFMFPRSAHOQBOCK-UHFFFAOYSA-N
XLogP1.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (CID 3237350) is methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(CNC(=O)OC)cc1.
What is the InChIKey of methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is FMFPRSAHOQBOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-3-5-10(6-4-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 252.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 3237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).