methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate

C13H23NO2 — CID 77074013

IUPACmethyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CCCC1
InChIInChI=1S/C13H23NO2/c1-11(13(15)16-3)8-9-14(2)10-12-6-4-5-7-12/h8,12H,4-7,9-10H2,1-3H3
InChIKeyCVGOBANCKGHMQR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate

methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate (PubChem CID 77074013) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate
PubChem CID77074013
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CCCC1
InChIInChI=1S/C13H23NO2/c1-11(13(15)16-3)8-9-14(2)10-12-6-4-5-7-12/h8,12H,4-7,9-10H2,1-3H3
InChIKeyCVGOBANCKGHMQR-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate (CID 77074013) is methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)CC1CCCC1.
What is the InChIKey of methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate?
The InChIKey is CVGOBANCKGHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(13(15)16-3)8-9-14(2)10-12-6-4-5-7-12/h8,12H,4-7,9-10H2,1-3H3.
What are the key properties of methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate?
methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopentylmethyl(methyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 77074013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).