methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

C12H16N2O4 — CID 756957

IUPACmethyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-4-3-5-10(6-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJEMNNWYZZZUVQI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.40
Rot. Bonds4

About methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (PubChem CID 756957) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
PubChem CID756957
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-4-3-5-10(6-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJEMNNWYZZZUVQI-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-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (CID 756957) is methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is COC(=O)NCc1cccc(CNC(=O)OC)c1.
What is the InChIKey of methyl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is JEMNNWYZZZUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)13-7-9-4-3-5-10(6-9)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-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
methyl N-[[3-[(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-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 756957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).