2-oxoethyl(propan-2-yl)carbamic acid

C6H11NO3 — CID 87170013

IUPAC2-oxoethyl(propan-2-yl)carbamic acid
SMILESCC(C)N(CC=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-5(2)7(3-4-8)6(9)10/h4-5H,3H2,1-2H3,(H,9,10)
InChIKeyIKUAEDVPQPFRDL-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.57
Rot. Bonds3

About 2-oxoethyl(propan-2-yl)carbamic acid

2-oxoethyl(propan-2-yl)carbamic acid (PubChem CID 87170013) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-oxoethyl(propan-2-yl)carbamic acid.

Molecular Properties

Compound Name2-oxoethyl(propan-2-yl)carbamic acid
PubChem CID87170013
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-oxoethyl(propan-2-yl)carbamic acid
SMILESCC(C)N(CC=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-5(2)7(3-4-8)6(9)10/h4-5H,3H2,1-2H3,(H,9,10)
InChIKeyIKUAEDVPQPFRDL-UHFFFAOYSA-N
XLogP0.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl(propan-2-yl)carbamic acid?
The IUPAC name of 2-oxoethyl(propan-2-yl)carbamic acid (CID 87170013) is 2-oxoethyl(propan-2-yl)carbamic acid.
What is the SMILES notation for 2-oxoethyl(propan-2-yl)carbamic acid?
The canonical SMILES for 2-oxoethyl(propan-2-yl)carbamic acid is CC(C)N(CC=O)C(=O)O.
What is the InChIKey of 2-oxoethyl(propan-2-yl)carbamic acid?
The InChIKey is IKUAEDVPQPFRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(2)7(3-4-8)6(9)10/h4-5H,3H2,1-2H3,(H,9,10).
What are the key properties of 2-oxoethyl(propan-2-yl)carbamic acid?
2-oxoethyl(propan-2-yl)carbamic acid has a molecular weight of 145.16 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl(propan-2-yl)carbamic acid is sourced from PubChem (CID 87170013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).