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

C18H29N5O3 — CID 26275355

IUPACmethyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCCN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C18H29N5O3/c1-3-8-22-12-14(23-13-15(19-20-23)18(25)26-2)11-16(22)17(24)21-9-6-4-5-7-10-21/h13-14,16H,3-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyBEPFMGOSDJTTFC-HOCLYGCPSA-N
MW363.46 g/mol
LogP1.49
Rot. Bonds5

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

methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 26275355) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID26275355
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Namemethyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCCN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C18H29N5O3/c1-3-8-22-12-14(23-13-15(19-20-23)18(25)26-2)11-16(22)17(24)21-9-6-4-5-7-10-21/h13-14,16H,3-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyBEPFMGOSDJTTFC-HOCLYGCPSA-N
XLogP1.49
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 31016075
ethyl 1-(1-methylpiperidin-4-yl)triazole-4-carboxylate
CID 58493124
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
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
azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
CID 42424341

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate (CID 26275355) is methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate is CCCN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is BEPFMGOSDJTTFC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-8-22-12-14(23-13-15(19-20-23)18(25)26-2)11-16(22)17(24)21-9-6-4-5-7-10-21/h13-14,16H,3-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 26275355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).