methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate

C12H21NO2 — CID 117266941

IUPACmethyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1CCCN1C(C)C)C(=O)OC
InChIInChI=1S/C12H21NO2/c1-9(2)13-7-5-6-11(13)8-10(3)12(14)15-4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyCMTUSSCJDFAYEX-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate

methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate (PubChem CID 117266941) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate
PubChem CID117266941
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1CCCN1C(C)C)C(=O)OC
InChIInChI=1S/C12H21NO2/c1-9(2)13-7-5-6-11(13)8-10(3)12(14)15-4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyCMTUSSCJDFAYEX-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.98
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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Related Compounds

1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
methyl 3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propanoate
CID 162750775
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine
CID 117267183
methyl 2-(1-propan-2-ylpiperidin-2-yl)prop-2-enoate
CID 117266930
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl acetate
CID 164547816
1-(3-acetylpiperidin-1-yl)-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366373
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366481
1-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 174163970
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanamine;hydrochloride
CID 156593878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate (CID 117266941) is methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate is C=C(CC1CCCN1C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate?
The InChIKey is CMTUSSCJDFAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)13-7-5-6-11(13)8-10(3)12(14)15-4/h9,11H,3,5-8H2,1-2,4H3.
What are the key properties of methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate?
methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 117266941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).