tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate

C11H21NO4 — CID 174645991

IUPACtert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CCO)COC
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)9(12)8(5-6-13)7-15-4/h8,12-13H,5-7H2,1-4H3/b12-9-
InChIKeyPUZWHVRXJBSCCA-XFXZXTDPSA-N
MW231.29 g/mol
LogP0.99
Rot. Bonds6

About tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate

tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate (PubChem CID 174645991) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
PubChem CID174645991
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CCO)COC
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)9(12)8(5-6-13)7-15-4/h8,12-13H,5-7H2,1-4H3/b12-9-
InChIKeyPUZWHVRXJBSCCA-XFXZXTDPSA-N
XLogP0.99
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
CID 174561807
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl (4S)-4-amino-2-iminopentanoate
CID 174504487
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl N-(2-amino-3-methoxypropyl)-N-methylcarbamate
CID 63753489
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate?
The IUPAC name of tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate (CID 174645991) is tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate?
The canonical SMILES for tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate is [H]/N=C(\C(=O)OC(C)(C)C)C(CCO)COC.
What is the InChIKey of tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate?
The InChIKey is PUZWHVRXJBSCCA-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)9(12)8(5-6-13)7-15-4/h8,12-13H,5-7H2,1-4H3/b12-9-.
What are the key properties of tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate?
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate has a molecular weight of 231.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate is sourced from PubChem (CID 174645991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).