[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate

C18H24N4O5 — CID 101377698

IUPAC[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate
SMILESCCCC#Cc1c(C(N)=O)nnn1[C@H]1C[C@@H](COC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N4O5/c1-4-5-6-7-14-17(18(19)25)20-21-22(14)15-8-13(10-26-11(2)23)9-16(15)27-12(3)24/h13,15-16H,4-5,8-10H2,1-3H3,(H2,19,25)/t13-,15+,16+/m1/s1
InChIKeyBHYRHQIOWSCYIF-KBMXLJTQSA-N
MW376.41 g/mol
LogP0.97
Rot. Bonds6

About [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate

[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate (PubChem CID 101377698) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate
PubChem CID101377698
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate
SMILESCCCC#Cc1c(C(N)=O)nnn1[C@H]1C[C@@H](COC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N4O5/c1-4-5-6-7-14-17(18(19)25)20-21-22(14)15-8-13(10-26-11(2)23)9-16(15)27-12(3)24/h13,15-16H,4-5,8-10H2,1-3H3,(H2,19,25)/t13-,15+,16+/m1/s1
InChIKeyBHYRHQIOWSCYIF-KBMXLJTQSA-N
XLogP0.97
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide
CID 11501535
ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
CID 123973294
ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate
CID 118485767
1-cyclopropyl-5-propyltriazole-4-carboxamide
CID 150566699
(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
CID 142348732
cyclopropylmethyl acetate
CID 538333
[(6R)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 143932207
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 14803152
ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
CID 114246227
4-(acetyloxymethyl)-1-ethylpyrrolidine-2-carboxylic acid
CID 141022460
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate?
The IUPAC name of [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate (CID 101377698) is [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate is CCCC#Cc1c(C(N)=O)nnn1[C@H]1C[C@@H](COC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate?
The InChIKey is BHYRHQIOWSCYIF-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-5-6-7-14-17(18(19)25)20-21-22(14)15-8-13(10-26-11(2)23)9-16(15)27-12(3)24/h13,15-16H,4-5,8-10H2,1-3H3,(H2,19,25)/t13-,15+,16+/m1/s1.
What are the key properties of [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate?
[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate has a molecular weight of 376.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 101377698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).