methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate

C18H23N3O2 — CID 123378490

IUPACmethyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
SMILES[H]/N=C(/Cc1ccccc1)N1CC(N(C)CC#C)CC1C(=O)OC
InChIInChI=1S/C18H23N3O2/c1-4-10-20(2)15-12-16(18(22)23-3)21(13-15)17(19)11-14-8-6-5-7-9-14/h1,5-9,15-16,19H,10-13H2,2-3H3/b19-17-
InChIKeyRUJMXIKHICONRV-ZPHPHTNESA-N
MW313.40 g/mol
LogP1.39
Rot. Bonds5

About methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate

methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate (PubChem CID 123378490) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
PubChem CID123378490
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namemethyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
SMILES[H]/N=C(/Cc1ccccc1)N1CC(N(C)CC#C)CC1C(=O)OC
InChIInChI=1S/C18H23N3O2/c1-4-10-20(2)15-12-16(18(22)23-3)21(13-15)17(19)11-14-8-6-5-7-9-14/h1,5-9,15-16,19H,10-13H2,2-3H3/b19-17-
InChIKeyRUJMXIKHICONRV-ZPHPHTNESA-N
XLogP1.39
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
CID 123225669
methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate
CID 123549543
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 50948490
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate (CID 123378490) is methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate is [H]/N=C(/Cc1ccccc1)N1CC(N(C)CC#C)CC1C(=O)OC.
What is the InChIKey of methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The InChIKey is RUJMXIKHICONRV-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-10-20(2)15-12-16(18(22)23-3)21(13-15)17(19)11-14-8-6-5-7-9-14/h1,5-9,15-16,19H,10-13H2,2-3H3/b19-17-.
What are the key properties of methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123378490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).