methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate

C13H23NO2 — CID 103260025

IUPACmethyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN[C@H](C)C1CCCC1
InChIInChI=1S/C13H23NO2/c1-10(13(15)16-3)8-9-14-11(2)12-6-4-5-7-12/h8,11-12,14H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyPPTHIJRHXXEOBV-LLVKDONJSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds5

About methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate

methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate (PubChem CID 103260025) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
PubChem CID103260025
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN[C@H](C)C1CCCC1
InChIInChI=1S/C13H23NO2/c1-10(13(15)16-3)8-9-14-11(2)12-6-4-5-7-12/h8,11-12,14H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyPPTHIJRHXXEOBV-LLVKDONJSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
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-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 2-[[(1S)-1-cyclopentylethyl]amino]acetate
CID 81395951
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
CID 103248895
methyl 2-methyl-4-[(3-methylcyclopentyl)amino]but-2-enoate
CID 103266901
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl 2-methyl-4-(2-propan-2-yloxyethylamino)but-2-enoate
CID 103266527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate (CID 103260025) is methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN[C@H](C)C1CCCC1.
What is the InChIKey of methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate?
The InChIKey is PPTHIJRHXXEOBV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(13(15)16-3)8-9-14-11(2)12-6-4-5-7-12/h8,11-12,14H,4-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate?
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).