tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate

C19H25N3O4 — CID 148861190

IUPACtert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CCc1n[nH]c(=O)[nH]1)O2
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-17(23)11-12-4-8-15-13(10-12)5-6-14(25-15)7-9-16-20-18(24)22-21-16/h4,8,10,14H,5-7,9,11H2,1-3H3,(H2,20,21,22,24)/t14-/m1/s1
InChIKeyOZJCYFGZBDTZIZ-CQSZACIVSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate

tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate (PubChem CID 148861190) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate
PubChem CID148861190
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CCc1n[nH]c(=O)[nH]1)O2
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-17(23)11-12-4-8-15-13(10-12)5-6-14(25-15)7-9-16-20-18(24)22-21-16/h4,8,10,14H,5-7,9,11H2,1-3H3,(H2,20,21,22,24)/t14-/m1/s1
InChIKeyOZJCYFGZBDTZIZ-CQSZACIVSA-N
XLogP2.31
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate (CID 148861190) is tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CCc1n[nH]c(=O)[nH]1)O2.
What is the InChIKey of tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The InChIKey is OZJCYFGZBDTZIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)26-17(23)11-12-4-8-15-13(10-12)5-6-14(25-15)7-9-16-20-18(24)22-21-16/h4,8,10,14H,5-7,9,11H2,1-3H3,(H2,20,21,22,24)/t14-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate has a molecular weight of 359.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate is sourced from PubChem (CID 148861190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).