methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate

C12H21NO2 — CID 103251180

IUPACmethyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)CC1CC1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-3)6-7-13-10(2)8-11-4-5-11/h6,10-11,13H,4-5,7-8H2,1-3H3
InChIKeyMPSAKDMOAQTMQX-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate

methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate (PubChem CID 103251180) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
PubChem CID103251180
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)CC1CC1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-3)6-7-13-10(2)8-11-4-5-11/h6,10-11,13H,4-5,7-8H2,1-3H3
InChIKeyMPSAKDMOAQTMQX-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 103942816
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate
CID 103242394
methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103246742
methyl 2-acetamido-3-(1-cyclopropylpropan-2-ylamino)propanoate
CID 103251173
methyl 2-methyl-4-(2-propan-2-yloxyethylamino)but-2-enoate
CID 103266527
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
2-[(1-cyclopropylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103251168

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate (CID 103251180) is methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(C)CC1CC1.
What is the InChIKey of methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate?
The InChIKey is MPSAKDMOAQTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(12(14)15-3)6-7-13-10(2)8-11-4-5-11/h6,10-11,13H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate?
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 103251180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).