methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate

C10H19NO4 — CID 103873315

IUPACmethyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)(CO)CO
InChIInChI=1S/C10H19NO4/c1-8(9(14)15-3)4-5-11-10(2,6-12)7-13/h4,11-13H,5-7H2,1-3H3
InChIKeyGHOJNMJWWTWFNE-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.56
Rot. Bonds6

About methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate

methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate (PubChem CID 103873315) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
PubChem CID103873315
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)(CO)CO
InChIInChI=1S/C10H19NO4/c1-8(9(14)15-3)4-5-11-10(2,6-12)7-13/h4,11-13H,5-7H2,1-3H3
InChIKeyGHOJNMJWWTWFNE-UHFFFAOYSA-N
XLogP-0.56
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
methyl 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbut-2-enoate
CID 103247480
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
CID 103261490
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate
CID 106215289
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate (CID 103873315) is methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(C)(CO)CO.
What is the InChIKey of methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate?
The InChIKey is GHOJNMJWWTWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-8(9(14)15-3)4-5-11-10(2,6-12)7-13/h4,11-13H,5-7H2,1-3H3.
What are the key properties of methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate?
methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate has a molecular weight of 217.26 g/mol, XLogP of -0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).