methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate

C6H12N2O3 — CID 135085661

IUPACmethyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)CCO
InChIInChI=1S/C6H12N2O3/c1-5(3-4-9)7-8-6(10)11-2/h9H,3-4H2,1-2H3,(H,8,10)/b7-5-
InChIKeyREYYYFDBCPUNIM-ALCCZGGFSA-N
MW160.17 g/mol
LogP0.10
Rot. Bonds3

About methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate

methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate (PubChem CID 135085661) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate
PubChem CID135085661
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Namemethyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)CCO
InChIInChI=1S/C6H12N2O3/c1-5(3-4-9)7-8-6(10)11-2/h9H,3-4H2,1-2H3,(H,8,10)/b7-5-
InChIKeyREYYYFDBCPUNIM-ALCCZGGFSA-N
XLogP0.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate (CID 135085661) is methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate is COC(=O)N/N=C(/C)CCO.
What is the InChIKey of methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate?
The InChIKey is REYYYFDBCPUNIM-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-5(3-4-9)7-8-6(10)11-2/h9H,3-4H2,1-2H3,(H,8,10)/b7-5-.
What are the key properties of methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate?
methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate has a molecular weight of 160.17 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-4-hydroxybutan-2-ylideneamino]carbamate is sourced from PubChem (CID 135085661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).