tert-butyl 3-ethyl-2-iminopentanoate

C11H21NO2 — CID 174619481

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

About tert-butyl 3-ethyl-2-iminopentanoate

tert-butyl 3-ethyl-2-iminopentanoate (PubChem CID 174619481) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 3-ethyl-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-2-iminopentanoate
PubChem CID174619481
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 3-ethyl-2-iminopentanoate
SMILES[H]/N=C(/C(=O)OC(C)(C)C)C(CC)CC
InChIInChI=1S/C11H21NO2/c1-6-8(7-2)9(12)10(13)14-11(3,4)5/h8,12H,6-7H2,1-5H3/b12-9+
InChIKeyLGYURCFUSUUNMJ-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

(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
CID 174645991
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
CID 174529196
tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
CID 174669295
tert-butyl (4S)-4-amino-2-iminopentanoate
CID 174504487
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
CID 174561807
tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate
CID 174437626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-2-iminopentanoate?
The IUPAC name of tert-butyl 3-ethyl-2-iminopentanoate (CID 174619481) is tert-butyl 3-ethyl-2-iminopentanoate.
What is the SMILES notation for tert-butyl 3-ethyl-2-iminopentanoate?
The canonical SMILES for tert-butyl 3-ethyl-2-iminopentanoate is [H]/N=C(/C(=O)OC(C)(C)C)C(CC)CC.
What is the InChIKey of tert-butyl 3-ethyl-2-iminopentanoate?
The InChIKey is LGYURCFUSUUNMJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-6-8(7-2)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 3-ethyl-2-iminopentanoate?
tert-butyl 3-ethyl-2-iminopentanoate 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 3-ethyl-2-iminopentanoate is sourced from PubChem (CID 174619481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).