methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate

C13H23NO3 — CID 103255169

IUPACmethyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
SMILESCCC(=CCNCC1CCCC1O)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-10(13(16)17-2)7-8-14-9-11-5-4-6-12(11)15/h7,11-12,14-15H,3-6,8-9H2,1-2H3
InChIKeyXBXWNMNRMYIGBL-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.25
Rot. Bonds6

About methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate

methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate (PubChem CID 103255169) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
PubChem CID103255169
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
SMILESCCC(=CCNCC1CCCC1O)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-10(13(16)17-2)7-8-14-9-11-5-4-6-12(11)15/h7,11-12,14-15H,3-6,8-9H2,1-2H3
InChIKeyXBXWNMNRMYIGBL-UHFFFAOYSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189
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
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
CID 103259386
2-[(2-hydroxycyclohexyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 64913466
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate (CID 103255169) is methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate is CCC(=CCNCC1CCCC1O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate?
The InChIKey is XBXWNMNRMYIGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-10(13(16)17-2)7-8-14-9-11-5-4-6-12(11)15/h7,11-12,14-15H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate is sourced from PubChem (CID 103255169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).