[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H23N5O2 — CID 120949851

IUPAC[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C18H23N5O2/c24-18(17-14-5-1-2-6-16(14)25-20-17)23-9-3-4-13(23)10-22-11-15(19-21-22)12-7-8-12/h11-13H,1-10H2/t13-/m0/s1
InChIKeyHXXDBFZRVYHRDA-ZDUSSCGKSA-N
MW341.42 g/mol
LogP2.33
Rot. Bonds4

About [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 120949851) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID120949851
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C18H23N5O2/c24-18(17-14-5-1-2-6-16(14)25-20-17)23-9-3-4-13(23)10-22-11-15(19-21-22)12-7-8-12/h11-13H,1-10H2/t13-/m0/s1
InChIKeyHXXDBFZRVYHRDA-ZDUSSCGKSA-N
XLogP2.33
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
CID 154740888
3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 120536810
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 120949803
N-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 154780932
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124949721
(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 128835493
6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126865162
5-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 154788648
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110103818
2-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 138004066

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 120949851) is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCC[C@H]1Cn1cc(C2CC2)nn1.
What is the InChIKey of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is HXXDBFZRVYHRDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-18(17-14-5-1-2-6-16(14)25-20-17)23-9-3-4-13(23)10-22-11-15(19-21-22)12-7-8-12/h11-13H,1-10H2/t13-/m0/s1.
What are the key properties of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 341.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 120949851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).