2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

C14H16N2O4 — CID 22135068

IUPAC2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4/c1-14(2,3)20-13(19)16(9-12(17)18)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyVNHFPRNVETWCCP-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.38
Rot. Bonds3

About 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (PubChem CID 22135068) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
PubChem CID22135068
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4/c1-14(2,3)20-13(19)16(9-12(17)18)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyVNHFPRNVETWCCP-UHFFFAOYSA-N
XLogP2.38
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
CID 70374539
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
N-(2-bromoprop-2-enyl)-N-(3-cyanophenyl)acetamide
CID 121012223
2-(N-acetyl-3-cyanoanilino)-N-ethyl-N-phenylacetamide
CID 113180925
tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
CID 86732338
2-(N-acetyl-3-cyanoanilino)-N-(4-tert-butylphenyl)acetamide
CID 113180933

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The IUPAC name of 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (CID 22135068) is 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The canonical SMILES for 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The InChIKey is VNHFPRNVETWCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,3)20-13(19)16(9-12(17)18)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is sourced from PubChem (CID 22135068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).