methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

C24H27N5O4 — CID 26354940

IUPACmethyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccco3)C2)nn1
InChIInChI=1S/C24H27N5O4/c1-32-24(31)21-17-29(27-26-21)19-15-22(23(30)25-12-11-18-7-3-2-4-8-18)28(16-19)13-5-9-20-10-6-14-33-20/h2-10,14,17,19,22H,11-13,15-16H2,1H3,(H,25,30)/b9-5+/t19-,22-/m0/s1
InChIKeyDUIJJWAUFYVNNY-HKXRDNOSSA-N
MW449.51 g/mol
LogP2.35
Rot. Bonds9

About methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 26354940) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID26354940
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Namemethyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccco3)C2)nn1
InChIInChI=1S/C24H27N5O4/c1-32-24(31)21-17-29(27-26-21)19-15-22(23(30)25-12-11-18-7-3-2-4-8-18)28(16-19)13-5-9-20-10-6-14-33-20/h2-10,14,17,19,22H,11-13,15-16H2,1H3,(H,25,30)/b9-5+/t19-,22-/m0/s1
InChIKeyDUIJJWAUFYVNNY-HKXRDNOSSA-N
XLogP2.35
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171129774
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940681
methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42429562
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45211319
methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940155
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42164186
1-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 45232594

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 26354940) is methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccco3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is DUIJJWAUFYVNNY-HKXRDNOSSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-32-24(31)21-17-29(27-26-21)19-15-22(23(30)25-12-11-18-7-3-2-4-8-18)28(16-19)13-5-9-20-10-6-14-33-20/h2-10,14,17,19,22H,11-13,15-16H2,1H3,(H,25,30)/b9-5+/t19-,22-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 26354940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).