ethyl N-[dimethoxy(phenyl)methyl]carbamate

C12H17NO4 — CID 23117021

IUPACethyl N-[dimethoxy(phenyl)methyl]carbamate
SMILESCCOC(=O)NC(OC)(OC)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-4-17-11(14)13-12(15-2,16-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,13,14)
InChIKeyASFONMDFKWYXTP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.84
Rot. Bonds5

About ethyl N-[dimethoxy(phenyl)methyl]carbamate

ethyl N-[dimethoxy(phenyl)methyl]carbamate (PubChem CID 23117021) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl N-[dimethoxy(phenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[dimethoxy(phenyl)methyl]carbamate
PubChem CID23117021
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl N-[dimethoxy(phenyl)methyl]carbamate
SMILESCCOC(=O)NC(OC)(OC)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-4-17-11(14)13-12(15-2,16-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,13,14)
InChIKeyASFONMDFKWYXTP-UHFFFAOYSA-N
XLogP1.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
N-[dimethoxy(phenyl)methyl]propan-1-amine
CID 57151893
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277

Frequently Asked Questions

What is the IUPAC name of ethyl N-[dimethoxy(phenyl)methyl]carbamate?
The IUPAC name of ethyl N-[dimethoxy(phenyl)methyl]carbamate (CID 23117021) is ethyl N-[dimethoxy(phenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[dimethoxy(phenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[dimethoxy(phenyl)methyl]carbamate is CCOC(=O)NC(OC)(OC)c1ccccc1.
What is the InChIKey of ethyl N-[dimethoxy(phenyl)methyl]carbamate?
The InChIKey is ASFONMDFKWYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-11(14)13-12(15-2,16-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,13,14).
What are the key properties of ethyl N-[dimethoxy(phenyl)methyl]carbamate?
ethyl N-[dimethoxy(phenyl)methyl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[dimethoxy(phenyl)methyl]carbamate is sourced from PubChem (CID 23117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).