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

C16H21NO3 — CID 134900684

IUPACmethyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(16(19)20-2)14-9-6-10-17(14)15(11-18)13-7-4-3-5-8-13/h3-5,7-8,14-15,18H,1,6,9-11H2,2H3/t14-,15-/m0/s1
InChIKeyYYMJGCMTMLOTLD-GJZGRUSLSA-N
MW275.35 g/mol
LogP1.91
Rot. Bonds5

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

methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate (PubChem CID 134900684) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
PubChem CID134900684
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(16(19)20-2)14-9-6-10-17(14)15(11-18)13-7-4-3-5-8-13/h3-5,7-8,14-15,18H,1,6,9-11H2,2H3/t14-,15-/m0/s1
InChIKeyYYMJGCMTMLOTLD-GJZGRUSLSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 2-(1-propan-2-ylpiperidin-2-yl)prop-2-enoate
CID 117266930
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
(2R)-2-[(2R,3R)-3-(hydroxymethyl)-2-methylpiperidin-1-yl]-2-phenylethanol
CID 143702380
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
2-(2-methylazetidin-1-yl)-2-phenylethanol
CID 104549553
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
methyl (2S)-2-phenyl-2-[(2R)-2-phenylpyrrolidin-1-yl]acetate
CID 102206721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate (CID 134900684) is methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CCCN1[C@@H](CO)c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is YYMJGCMTMLOTLD-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(16(19)20-2)14-9-6-10-17(14)15(11-18)13-7-4-3-5-8-13/h3-5,7-8,14-15,18H,1,6,9-11H2,2H3/t14-,15-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate?
methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 134900684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).