methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate

C9H15NO2 — CID 167727766

IUPACmethyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1CCCN1)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(9(11)12-2)6-8-4-3-5-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyFAJSHBYRYSNSDC-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate

methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate (PubChem CID 167727766) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate
PubChem CID167727766
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1CCCN1)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(9(11)12-2)6-8-4-3-5-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyFAJSHBYRYSNSDC-QMMMGPOBSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
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 2-(azocan-2-yl)acetate
CID 86040521
ethane;methyl 2-piperidin-2-ylacetate
CID 168986004
1-pyrrolidin-2-ylpropan-2-one
CID 45085262
N-methyl-2-[(2S)-pyrrolidin-2-yl]acetamide
CID 66778094
N-methyl-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 66776546
N,N-dimethyl-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 66777504
methyl (2R)-2-[(2-pyrrolidin-2-ylacetyl)amino]propanoate;hydrochloride
CID 119781300
1-hydroxy-3-pyrrolidin-2-ylpropan-2-one
CID 123192463
N-(cyclopentylmethyl)-2-pyrrolidin-2-ylacetamide
CID 61370022
N-(cyclobutylmethyl)-2-pyrrolidin-2-ylacetamide
CID 61372732
1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 64597887
1-amino-3-[(2R)-pyrrolidin-2-yl]propan-2-one
CID 54308072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate (CID 167727766) is methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate is C=C(C[C@@H]1CCCN1)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate?
The InChIKey is FAJSHBYRYSNSDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12-2)6-8-4-3-5-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate?
methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-pyrrolidin-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 167727766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).