prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

C19H21NO5 — CID 129054971

IUPACprop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESC#C[C@@H]1C[C@@H](COc2ccc(C(=O)OC)cc2)N(C(=O)OCC=C)C1
InChIInChI=1S/C19H21NO5/c1-4-10-24-19(22)20-12-14(5-2)11-16(20)13-25-17-8-6-15(7-9-17)18(21)23-3/h2,4,6-9,14,16H,1,10-13H2,3H3/t14-,16+/m1/s1
InChIKeyFFDHKIPQNZTPCM-ZBFHGGJFSA-N
MW343.38 g/mol
LogP2.50
Rot. Bonds6

About prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 129054971) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID129054971
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nameprop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESC#C[C@@H]1C[C@@H](COc2ccc(C(=O)OC)cc2)N(C(=O)OCC=C)C1
InChIInChI=1S/C19H21NO5/c1-4-10-24-19(22)20-12-14(5-2)11-16(20)13-25-17-8-6-15(7-9-17)18(21)23-3/h2,4,6-9,14,16H,1,10-13H2,3H3/t14-,16+/m1/s1
InChIKeyFFDHKIPQNZTPCM-ZBFHGGJFSA-N
XLogP2.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71189053
3-amino-N-[[1-(4-prop-2-enoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579129
methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
CID 69176328
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
methyl 2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22868621
benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 157435768
methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 23512299
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 129054971) is prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is C#C[C@@H]1C[C@@H](COc2ccc(C(=O)OC)cc2)N(C(=O)OCC=C)C1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is FFDHKIPQNZTPCM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-10-24-19(22)20-12-14(5-2)11-16(20)13-25-17-8-6-15(7-9-17)18(21)23-3/h2,4,6-9,14,16H,1,10-13H2,3H3/t14-,16+/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129054971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).