tert-butyl 2-imino-4-methylhexanoate

C11H21NO2 — CID 175255771

IUPACtert-butyl 2-imino-4-methylhexanoate
SMILES[H]/N=C(\CC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-6-8(2)7-9(12)10(13)14-11(3,4)5/h8,12H,6-7H2,1-5H3/b12-9+
InChIKeyFTDPNLJUQPTFNF-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl 2-imino-4-methylhexanoate

tert-butyl 2-imino-4-methylhexanoate (PubChem CID 175255771) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 2-imino-4-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-imino-4-methylhexanoate
PubChem CID175255771
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 2-imino-4-methylhexanoate
SMILES[H]/N=C(\CC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-6-8(2)7-9(12)10(13)14-11(3,4)5/h8,12H,6-7H2,1-5H3/b12-9+
InChIKeyFTDPNLJUQPTFNF-FMIVXFBMSA-N
XLogP2.78
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-amino-2-iminopentanoate
CID 174504487
tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
CID 174771719
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate
CID 174540544
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
CID 174579494
2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174715179
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
2-fluoro-2,5-dimethylheptan-3-one
CID 130562222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imino-4-methylhexanoate?
The IUPAC name of tert-butyl 2-imino-4-methylhexanoate (CID 175255771) is tert-butyl 2-imino-4-methylhexanoate.
What is the SMILES notation for tert-butyl 2-imino-4-methylhexanoate?
The canonical SMILES for tert-butyl 2-imino-4-methylhexanoate is [H]/N=C(\CC(C)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-imino-4-methylhexanoate?
The InChIKey is FTDPNLJUQPTFNF-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-6-8(2)7-9(12)10(13)14-11(3,4)5/h8,12H,6-7H2,1-5H3/b12-9+.
What are the key properties of tert-butyl 2-imino-4-methylhexanoate?
tert-butyl 2-imino-4-methylhexanoate has a molecular weight of 199.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-imino-4-methylhexanoate is sourced from PubChem (CID 175255771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).