methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate

C11H19NO2 — CID 103231152

IUPACmethyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1CC1)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-3-10(11(13)14-2)6-7-12-8-9-4-5-9/h6,9,12H,3-5,7-8H2,1-2H3
InChIKeyGTSABHQVUQSSDR-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.50
Rot. Bonds6

About methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate

methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate (PubChem CID 103231152) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
PubChem CID103231152
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1CC1)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-3-10(11(13)14-2)6-7-12-8-9-4-5-9/h6,9,12H,3-5,7-8H2,1-2H3
InChIKeyGTSABHQVUQSSDR-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-[(2-methylcyclopropyl)methylamino]but-2-enoate
CID 103265291
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate
CID 77102428
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate (CID 103231152) is methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate is CCC(=CCNCC1CC1)C(=O)OC.
What is the InChIKey of methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate?
The InChIKey is GTSABHQVUQSSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-10(11(13)14-2)6-7-12-8-9-4-5-9/h6,9,12H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate?
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).