methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H31N5O5 — CID 56854823

IUPACmethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31N5O5/c1-33-23(31)18-9-7-17(8-10-18)14-28-15-19(29-16-20(25-26-29)24(32)34-2)13-21(28)22(30)27-11-5-3-4-6-12-27/h7-10,16,19,21H,3-6,11-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyOCSYKKKHYVRYBR-CTNGQTDRSA-N
MW469.54 g/mol
LogP2.07
Rot. Bonds6

About methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56854823) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56854823
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Namemethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31N5O5/c1-33-23(31)18-9-7-17(8-10-18)14-28-15-19(29-16-20(25-26-29)24(32)34-2)13-21(28)22(30)27-11-5-3-4-6-12-27/h7-10,16,19,21H,3-6,11-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyOCSYKKKHYVRYBR-CTNGQTDRSA-N
XLogP2.07
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
CID 26275355
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
CID 26361322
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 26352779
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45179364
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56854823) is methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is OCSYKKKHYVRYBR-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-33-23(31)18-9-7-17(8-10-18)14-28-15-19(29-16-20(25-26-29)24(32)34-2)13-21(28)22(30)27-11-5-3-4-6-12-27/h7-10,16,19,21H,3-6,11-15H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56854823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).