ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate

C13H15N3O4 — CID 37002364

IUPACethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@H](C)Oc1ccccc1C#N
InChIInChI=1S/C13H15N3O4/c1-3-19-13(18)16-15-12(17)9(2)20-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyIHFVJTRTPPIGFH-VIFPVBQESA-N
MW277.28 g/mol
LogP1.10
Rot. Bonds4

About ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate

ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate (PubChem CID 37002364) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
PubChem CID37002364
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nameethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@H](C)Oc1ccccc1C#N
InChIInChI=1S/C13H15N3O4/c1-3-19-13(18)16-15-12(17)9(2)20-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyIHFVJTRTPPIGFH-VIFPVBQESA-N
XLogP1.10
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
N-(2-amino-2-oxoethoxy)-2-(2-cyanophenoxy)propanamide
CID 112550843
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552
2-[2-(2-cyanophenoxy)propanoylamino]butanoic acid
CID 43469183
(2R)-2-(2-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 2565309
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65110496
2-(2-cyanophenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843130
(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
CID 107563790
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
2-(2-cyanophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480051

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate?
The IUPAC name of ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate (CID 37002364) is ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate is CCOC(=O)NNC(=O)[C@H](C)Oc1ccccc1C#N.
What is the InChIKey of ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate?
The InChIKey is IHFVJTRTPPIGFH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-19-13(18)16-15-12(17)9(2)20-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate?
ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate has a molecular weight of 277.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate is sourced from PubChem (CID 37002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).