[(2S)-4-iminobutan-2-yl]-methylcarbamic acid

C6H12N2O2 — CID 175269858

IUPAC[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
SMILES[H]/N=C/C[C@H](C)N(C)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-5(3-4-7)8(2)6(9)10/h4-5,7H,3H2,1-2H3,(H,9,10)/b7-4+/t5-/m0/s1
InChIKeyBAWVANHQWLQLMR-JFOSTXJFSA-N
MW144.17 g/mol
LogP1.02
Rot. Bonds3

About [(2S)-4-iminobutan-2-yl]-methylcarbamic acid

[(2S)-4-iminobutan-2-yl]-methylcarbamic acid (PubChem CID 175269858) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(2S)-4-iminobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
PubChem CID175269858
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
SMILES[H]/N=C/C[C@H](C)N(C)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-5(3-4-7)8(2)6(9)10/h4-5,7H,3H2,1-2H3,(H,9,10)/b7-4+/t5-/m0/s1
InChIKeyBAWVANHQWLQLMR-JFOSTXJFSA-N
XLogP1.02
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-imino-2-methylbutanamide
CID 174442854
(3R)-5-imino-3-methylpent-1-en-2-ol
CID 152818333
benzene;methyl(propan-2-yl)carbamic acid
CID 174351923
4-imino-2-methylbutanal
CID 148810573
2-ethyl-4-iminobutanal
CID 173121317
3-ethylphosphanylbutan-1-imine
CID 123356939
3-iminopropane-1,1-diamine
CID 123272207
(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide
CID 174601107
ethenyl 4-imino-2-methoxybutanoate
CID 163859415
2-iminoethyl 5-(dimethylamino)hexanoate
CID 174445049
3-chloro-N-[(2S)-4-iminobutan-2-yl]-N-(2-methylpropyl)benzamide
CID 175248384
(6-imino-4-methylhexyl) butanoate
CID 175264209

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-iminobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-4-iminobutan-2-yl]-methylcarbamic acid (CID 175269858) is [(2S)-4-iminobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-4-iminobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-4-iminobutan-2-yl]-methylcarbamic acid is [H]/N=C/C[C@H](C)N(C)C(=O)O.
What is the InChIKey of [(2S)-4-iminobutan-2-yl]-methylcarbamic acid?
The InChIKey is BAWVANHQWLQLMR-JFOSTXJFSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-5(3-4-7)8(2)6(9)10/h4-5,7H,3H2,1-2H3,(H,9,10)/b7-4+/t5-/m0/s1.
What are the key properties of [(2S)-4-iminobutan-2-yl]-methylcarbamic acid?
[(2S)-4-iminobutan-2-yl]-methylcarbamic acid has a molecular weight of 144.17 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-iminobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 175269858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).