cyanomethyl 2-(phenylmethoxycarbonylamino)acetate

C12H12N2O4 — CID 17936

IUPACcyanomethyl 2-(phenylmethoxycarbonylamino)acetate
SMILESN#CCOC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O4/c13-6-7-17-11(15)8-14-12(16)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16)
InChIKeyORFYDEOVHNVUCK-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.98
Rot. Bonds5

About cyanomethyl 2-(phenylmethoxycarbonylamino)acetate

cyanomethyl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 17936) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is cyanomethyl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID17936
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namecyanomethyl 2-(phenylmethoxycarbonylamino)acetate
SMILESN#CCOC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O4/c13-6-7-17-11(15)8-14-12(16)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16)
InChIKeyORFYDEOVHNVUCK-UHFFFAOYSA-N
XLogP0.98
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl N-[(2R)-3-cyano-2-methylpropyl]carbamate
CID 70119870
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-(2-oxopent-3-ynyl)carbamate
CID 90065521

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of cyanomethyl 2-(phenylmethoxycarbonylamino)acetate (CID 17936) is cyanomethyl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for cyanomethyl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for cyanomethyl 2-(phenylmethoxycarbonylamino)acetate is N#CCOC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of cyanomethyl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is ORFYDEOVHNVUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-7-17-11(15)8-14-12(16)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16).
What are the key properties of cyanomethyl 2-(phenylmethoxycarbonylamino)acetate?
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 248.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 17936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).