ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate

C9H18N2O5 — CID 141261132

IUPACethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
SMILESC=CCN(NC(=O)OCC)C(=O)OCC.O
InChIInChI=1S/C9H16N2O4.H2O/c1-4-7-11(9(13)15-6-3)10-8(12)14-5-2;/h4H,1,5-7H2,2-3H3,(H,10,12);1H2
InChIKeyJSNMPGFROIMFEH-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.47
Rot. Bonds4

About ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate

ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate (PubChem CID 141261132) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
PubChem CID141261132
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
SMILESC=CCN(NC(=O)OCC)C(=O)OCC.O
InChIInChI=1S/C9H16N2O4.H2O/c1-4-7-11(9(13)15-6-3)10-8(12)14-5-2;/h4H,1,5-7H2,2-3H3,(H,10,12);1H2
InChIKeyJSNMPGFROIMFEH-UHFFFAOYSA-N
XLogP0.47
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[bis(prop-2-enyl)amino]carbamate;hydrochloride
CID 173337215
methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate
CID 14352870
ethyl N-fluoro-N-prop-2-enylcarbamate
CID 88867877
ethyl N-propanoyl-N-prop-2-enylcarbamate
CID 19738530
ethyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
CID 163829772
ethyl N-(2-methyl-1-oxopropan-2-yl)-N-prop-2-enylcarbamate
CID 154588592
ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
CID 87865362
ethyl N-amino-N-ethenylcarbamate
CID 174832882
ethyl N-ethenoxycarbamate
CID 57488502
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl N-(2,2-dimethylpent-4-enyl)carbamate
CID 10559434
ethyl N-(ethoxycarbonylamino)-N-[(2R)-3-oxobutan-2-yl]carbamate
CID 101184961

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate (CID 141261132) is ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate is C=CCN(NC(=O)OCC)C(=O)OCC.O.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate?
The InChIKey is JSNMPGFROIMFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4.H2O/c1-4-7-11(9(13)15-6-3)10-8(12)14-5-2;/h4H,1,5-7H2,2-3H3,(H,10,12);1H2.
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate?
ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate has a molecular weight of 234.25 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate is sourced from PubChem (CID 141261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).