butan-2-yl(methyl)carbamic acid

C6H13NO2 — CID 76708642

IUPACbutan-2-yl(methyl)carbamic acid
SMILESCCC(C)N(C)C(=O)O
InChIInChI=1S/C6H13NO2/c1-4-5(2)7(3)6(8)9/h5H,4H2,1-3H3,(H,8,9)
InChIKeyUCNNWYLIQNJZSV-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.39
Rot. Bonds2

About butan-2-yl(methyl)carbamic acid

butan-2-yl(methyl)carbamic acid (PubChem CID 76708642) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is butan-2-yl(methyl)carbamic acid.

Molecular Properties

Compound Namebutan-2-yl(methyl)carbamic acid
PubChem CID76708642
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Namebutan-2-yl(methyl)carbamic acid
SMILESCCC(C)N(C)C(=O)O
InChIInChI=1S/C6H13NO2/c1-4-5(2)7(3)6(8)9/h5H,4H2,1-3H3,(H,8,9)
InChIKeyUCNNWYLIQNJZSV-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl(methyl)carbamic acid?
The IUPAC name of butan-2-yl(methyl)carbamic acid (CID 76708642) is butan-2-yl(methyl)carbamic acid.
What is the SMILES notation for butan-2-yl(methyl)carbamic acid?
The canonical SMILES for butan-2-yl(methyl)carbamic acid is CCC(C)N(C)C(=O)O.
What is the InChIKey of butan-2-yl(methyl)carbamic acid?
The InChIKey is UCNNWYLIQNJZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-4-5(2)7(3)6(8)9/h5H,4H2,1-3H3,(H,8,9).
What are the key properties of butan-2-yl(methyl)carbamic acid?
butan-2-yl(methyl)carbamic acid has a molecular weight of 131.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl(methyl)carbamic acid is sourced from PubChem (CID 76708642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).