tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate

C11H19NO3 — CID 174705876

IUPACtert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
SMILES[H]/N=C(/C(=O)OC(C)(C)C)[C@H](CC)CC=O
InChIInChI=1S/C11H19NO3/c1-5-8(6-7-13)9(12)10(14)15-11(2,3)4/h7-8,12H,5-6H2,1-4H3/b12-9+/t8-/m1/s1
InChIKeyYSFRYINOWSYUAN-WLDSJTMESA-N
MW213.28 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate

tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate (PubChem CID 174705876) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
PubChem CID174705876
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
SMILES[H]/N=C(/C(=O)OC(C)(C)C)[C@H](CC)CC=O
InChIInChI=1S/C11H19NO3/c1-5-8(6-7-13)9(12)10(14)15-11(2,3)4/h7-8,12H,5-6H2,1-4H3/b12-9+/t8-/m1/s1
InChIKeyYSFRYINOWSYUAN-WLDSJTMESA-N
XLogP1.96
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
CID 174645991
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
CID 174529196
tert-butyl 2-ethylhex-4-enoate
CID 141287366
3-ethylpentan-2-imine
CID 91583168
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate
CID 174534106
tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
CID 174669295
tert-butyl (3S)-5-amino-6-(4-chlorophenyl)-3,4-diethyl-2-imino-6-oxohexanoate
CID 174389380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate?
The IUPAC name of tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate (CID 174705876) is tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate.
What is the SMILES notation for tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate?
The canonical SMILES for tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate is [H]/N=C(/C(=O)OC(C)(C)C)[C@H](CC)CC=O.
What is the InChIKey of tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate?
The InChIKey is YSFRYINOWSYUAN-WLDSJTMESA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8(6-7-13)9(12)10(14)15-11(2,3)4/h7-8,12H,5-6H2,1-4H3/b12-9+/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate?
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate has a molecular weight of 213.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate is sourced from PubChem (CID 174705876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).