(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate

C9H15NO4 — CID 87102957

IUPAC(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
SMILESCCOC(=O)NOC(=O)C(C)=C(C)C
InChIInChI=1S/C9H15NO4/c1-5-13-9(12)10-14-8(11)7(4)6(2)3/h5H2,1-4H3,(H,10,12)
InChIKeyHOQNUQKHHGONHW-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds2

About (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate

(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate (PubChem CID 87102957) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
PubChem CID87102957
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
SMILESCCOC(=O)NOC(=O)C(C)=C(C)C
InChIInChI=1S/C9H15NO4/c1-5-13-9(12)10-14-8(11)7(4)6(2)3/h5H2,1-4H3,(H,10,12)
InChIKeyHOQNUQKHHGONHW-UHFFFAOYSA-N
XLogP1.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(ethoxycarbonylamino) 3-(ethoxycarbonylamino)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 174634247
(ethoxycarbonylamino) 2-ethylbutanoate
CID 174978279
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
ethyl N-hydroxycarbamate
CID 11510
ethyl N-iodocarbamate
CID 21443578
CID 88818502
CID 88818502
methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
CID 76557921
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
2-(ethoxycarbonylamino)oxyacetic acid
CID 60661243
ethyl N-ethenoxycarbamate
CID 57488502

Frequently Asked Questions

What is the IUPAC name of (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate?
The IUPAC name of (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate (CID 87102957) is (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate.
What is the SMILES notation for (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate?
The canonical SMILES for (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate is CCOC(=O)NOC(=O)C(C)=C(C)C.
What is the InChIKey of (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate?
The InChIKey is HOQNUQKHHGONHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-13-9(12)10-14-8(11)7(4)6(2)3/h5H2,1-4H3,(H,10,12).
What are the key properties of (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate?
(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethoxycarbonylamino) 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 87102957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).