methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate

C11H19NO2 — CID 59180255

IUPACmethyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CC1
InChIInChI=1S/C11H19NO2/c1-9(2)8-10(11(13)14-3)12-6-4-5-7-12/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyBYSVSIMAVZFANQ-JTQLQIEISA-N
MW197.28 g/mol
LogP1.45
Rot. Bonds4

About methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate

methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate (PubChem CID 59180255) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate
PubChem CID59180255
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CC1
InChIInChI=1S/C11H19NO2/c1-9(2)8-10(11(13)14-3)12-6-4-5-7-12/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyBYSVSIMAVZFANQ-JTQLQIEISA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-(prop-2-enylamino)pentanoate
CID 11148120
(S)-ethyl 3-methyl-2-(2H-pyrrol-1(5H)-yl)butanoate
CID 59180252
N,N-diallylaminoisohexanoic acid
CID 86291801
Methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
CID 15656243
methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 11346561
[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium
CID 12049168
Methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate
CID 135056851
Methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate
CID 135083802
methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate
CID 5459658
methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 10493104
methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 10826706
4-Methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid
CID 18380587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate (CID 59180255) is methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CC=CC1.
What is the InChIKey of methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The InChIKey is BYSVSIMAVZFANQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)8-10(11(13)14-3)12-6-4-5-7-12/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate has a molecular weight of 197.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-dihydropyrrol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 59180255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).