[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid

C12H16N2O4 — CID 175218190

IUPAC[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
SMILESCCOC(=O)NCc1ccccc1CNC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)14-8-10-6-4-3-5-9(10)7-13-11(15)16/h3-6,13H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyVDOFHDQOLJKWIL-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.70
Rot. Bonds5

About [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid

[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid (PubChem CID 175218190) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
PubChem CID175218190
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
SMILESCCOC(=O)NCc1ccccc1CNC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)14-8-10-6-4-3-5-9(10)7-13-11(15)16/h3-6,13H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyVDOFHDQOLJKWIL-UHFFFAOYSA-N
XLogP1.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl N-[(4-phenylphenyl)methyl]carbamate
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ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
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ethyl N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]carbamate
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ethyl N-[2-[(2-chlorophenyl)methylcarbamoylamino]ethyl]carbamate
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butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
2-hydroxyethyl N-[[2-(methoxymethyl)phenyl]methyl]carbamate
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ethyl N-[(3-methylquinoxalin-2-yl)methyl]carbamate
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ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044

Frequently Asked Questions

What is the IUPAC name of [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid?
The IUPAC name of [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid (CID 175218190) is [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid is CCOC(=O)NCc1ccccc1CNC(=O)O.
What is the InChIKey of [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid?
The InChIKey is VDOFHDQOLJKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-12(17)14-8-10-6-4-3-5-9(10)7-13-11(15)16/h3-6,13H,2,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid?
[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid has a molecular weight of 252.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175218190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).