2-methylbutanoylcarbamic acid

C6H11NO3 — CID 87928192

IUPAC2-methylbutanoylcarbamic acid
SMILESCCC(C)C(=O)NC(=O)O
InChIInChI=1S/C6H11NO3/c1-3-4(2)5(8)7-6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyMMNKUGHVJNGULM-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.83
Rot. Bonds2

About 2-methylbutanoylcarbamic acid

2-methylbutanoylcarbamic acid (PubChem CID 87928192) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-methylbutanoylcarbamic acid.

Molecular Properties

Compound Name2-methylbutanoylcarbamic acid
PubChem CID87928192
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-methylbutanoylcarbamic acid
SMILESCCC(C)C(=O)NC(=O)O
InChIInChI=1S/C6H11NO3/c1-3-4(2)5(8)7-6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyMMNKUGHVJNGULM-UHFFFAOYSA-N
XLogP0.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoylcarbamic acid?
The IUPAC name of 2-methylbutanoylcarbamic acid (CID 87928192) is 2-methylbutanoylcarbamic acid.
What is the SMILES notation for 2-methylbutanoylcarbamic acid?
The canonical SMILES for 2-methylbutanoylcarbamic acid is CCC(C)C(=O)NC(=O)O.
What is the InChIKey of 2-methylbutanoylcarbamic acid?
The InChIKey is MMNKUGHVJNGULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-3-4(2)5(8)7-6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 2-methylbutanoylcarbamic acid?
2-methylbutanoylcarbamic acid has a molecular weight of 145.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoylcarbamic acid is sourced from PubChem (CID 87928192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).