methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate

C10H19NO3 — CID 106350939

IUPACmethyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(CCO)C(C)C
InChIInChI=1S/C10H19NO3/c1-8(2)9(5-7-12)11-6-4-10(13)14-3/h4,6,8-9,11-12H,5,7H2,1-3H3/b6-4+
InChIKeyXAFUIFHIDAXXNV-GQCTYLIASA-N
MW201.27 g/mol
LogP0.67
Rot. Bonds6

About methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate

methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate (PubChem CID 106350939) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
PubChem CID106350939
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(CCO)C(C)C
InChIInChI=1S/C10H19NO3/c1-8(2)9(5-7-12)11-6-4-10(13)14-3/h4,6,8-9,11-12H,5,7H2,1-3H3/b6-4+
InChIKeyXAFUIFHIDAXXNV-GQCTYLIASA-N
XLogP0.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-hydroxypropan-2-ylamino)prop-2-enoate
CID 174604913
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
methyl (E)-3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]prop-2-enoate
CID 103247605
3-(1-methoxypropan-2-ylamino)-4-methylpentan-1-ol
CID 115724585
methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
CID 106231813
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
CID 104891908
methyl (E)-3-(ethoxyamino)prop-2-enoate
CID 103254517
methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
CID 106178068
CID 160615105
CID 160615105
2-chloro-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103881700
N-(1-hydroxy-4-methylpentan-3-yl)-2-sulfanylacetamide
CID 106357968

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate (CID 106350939) is methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate is COC(=O)/C=C/NC(CCO)C(C)C.
What is the InChIKey of methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate?
The InChIKey is XAFUIFHIDAXXNV-GQCTYLIASA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)9(5-7-12)11-6-4-10(13)14-3/h4,6,8-9,11-12H,5,7H2,1-3H3/b6-4+.
What are the key properties of methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate?
methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate has a molecular weight of 201.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 106350939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).