methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate

C19H23NO4 — CID 102299778

IUPACmethyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H](C#Cc1ccccc1)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-3-24-18(21)14-16(12-11-15-8-5-4-6-9-15)20-13-7-10-17(20)19(22)23-2/h4-6,8-9,16-17H,3,7,10,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyQLVREKVGBGNFOV-SJORKVTESA-N
MW329.40 g/mol
LogP2.00
Rot. Bonds5

About methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate (PubChem CID 102299778) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate
PubChem CID102299778
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H](C#Cc1ccccc1)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-3-24-18(21)14-16(12-11-15-8-5-4-6-9-15)20-13-7-10-17(20)19(22)23-2/h4-6,8-9,16-17H,3,7,10,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyQLVREKVGBGNFOV-SJORKVTESA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 1-[2-oxo-2-(3-phenylprop-2-ynylamino)ethyl]pyrrolidine-2-carboxylate
CID 75371683
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
methyl 1-(1-ethoxy-1-oxopropan-2-yl)piperidine-2-carboxylate
CID 115536932
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
methyl (2S)-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 51003072
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
CID 115537498
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate (CID 102299778) is methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate is CCOC(=O)C[C@@H](C#Cc1ccccc1)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate?
The InChIKey is QLVREKVGBGNFOV-SJORKVTESA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-24-18(21)14-16(12-11-15-8-5-4-6-9-15)20-13-7-10-17(20)19(22)23-2/h4-6,8-9,16-17H,3,7,10,13-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102299778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).