methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate

C16H21NO2 — CID 14887303

IUPACmethyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(16(18)19-3)15-10-7-11-17(15)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15H,1,7,10-11H2,2-3H3/t13-,15-/m0/s1
InChIKeyGHLPMMVAEWNZKX-ZFWWWQNUSA-N
MW259.35 g/mol
LogP2.94
Rot. Bonds4

About methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate

methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate (PubChem CID 14887303) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
PubChem CID14887303
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(16(18)19-3)15-10-7-11-17(15)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15H,1,7,10-11H2,2-3H3/t13-,15-/m0/s1
InChIKeyGHLPMMVAEWNZKX-ZFWWWQNUSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate with MolForge

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Related Compounds

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(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
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(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
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Butaverine
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8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
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CID 44409021
Benzyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium bromide
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1-Piperidinepropionic acid, beta-phenyl-, methyl ester
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methyl 2-[(2S)-1-benzylpiperidin-2-yl]acetate
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3-Phenyl-3-(pyrrolidin-1-yl)propanoic acid hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate (CID 14887303) is methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CCCN1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is GHLPMMVAEWNZKX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(16(18)19-3)15-10-7-11-17(15)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15H,1,7,10-11H2,2-3H3/t13-,15-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 14887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).