(ethoxycarbonylamino) 2-ethylbutanoate

C9H17NO4 — CID 174978279

IUPAC(ethoxycarbonylamino) 2-ethylbutanoate
SMILESCCOC(=O)NOC(=O)C(CC)CC
InChIInChI=1S/C9H17NO4/c1-4-7(5-2)8(11)14-10-9(12)13-6-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyWVAVKBASGCMJQT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.63
Rot. Bonds4

About (ethoxycarbonylamino) 2-ethylbutanoate

(ethoxycarbonylamino) 2-ethylbutanoate (PubChem CID 174978279) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (ethoxycarbonylamino) 2-ethylbutanoate.

Molecular Properties

Compound Name(ethoxycarbonylamino) 2-ethylbutanoate
PubChem CID174978279
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(ethoxycarbonylamino) 2-ethylbutanoate
SMILESCCOC(=O)NOC(=O)C(CC)CC
InChIInChI=1S/C9H17NO4/c1-4-7(5-2)8(11)14-10-9(12)13-6-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyWVAVKBASGCMJQT-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
CID 88818502
CID 88818502
(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
CID 87102957
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
ethyl N-hydroxycarbamate
CID 11510
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
ethyl 2-(methylaminomethyl)butanoate
CID 23272258
2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
CID 56625964
ethyl N-iodocarbamate
CID 21443578
ethyl N-[(2S)-1-hydroxybutan-2-yl]carbamate
CID 10866636

Frequently Asked Questions

What is the IUPAC name of (ethoxycarbonylamino) 2-ethylbutanoate?
The IUPAC name of (ethoxycarbonylamino) 2-ethylbutanoate (CID 174978279) is (ethoxycarbonylamino) 2-ethylbutanoate.
What is the SMILES notation for (ethoxycarbonylamino) 2-ethylbutanoate?
The canonical SMILES for (ethoxycarbonylamino) 2-ethylbutanoate is CCOC(=O)NOC(=O)C(CC)CC.
What is the InChIKey of (ethoxycarbonylamino) 2-ethylbutanoate?
The InChIKey is WVAVKBASGCMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-7(5-2)8(11)14-10-9(12)13-6-3/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of (ethoxycarbonylamino) 2-ethylbutanoate?
(ethoxycarbonylamino) 2-ethylbutanoate has a molecular weight of 203.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethoxycarbonylamino) 2-ethylbutanoate is sourced from PubChem (CID 174978279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).