(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid

C14H15NO5 — CID 45034176

IUPAC(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid
SMILESCOC(=O)[C@H]1ON2CCc3ccccc3C2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-19-14(18)12-10(13(16)17)11-9-5-3-2-4-8(9)6-7-15(11)20-12/h2-5,10-12H,6-7H2,1H3,(H,16,17)/t10-,11?,12+/m1/s1
InChIKeyNNNBWEMIZARIMA-LWALXPGCSA-N
MW277.28 g/mol
LogP0.77
Rot. Bonds2

About (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid

(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid (PubChem CID 45034176) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid
PubChem CID45034176
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid
SMILESCOC(=O)[C@H]1ON2CCc3ccccc3C2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-19-14(18)12-10(13(16)17)11-9-5-3-2-4-8(9)6-7-15(11)20-12/h2-5,10-12H,6-7H2,1H3,(H,16,17)/t10-,11?,12+/m1/s1
InChIKeyNNNBWEMIZARIMA-LWALXPGCSA-N
XLogP0.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid?
The IUPAC name of (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid (CID 45034176) is (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid is COC(=O)[C@H]1ON2CCc3ccccc3C2[C@H]1C(=O)O.
What is the InChIKey of (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid?
The InChIKey is NNNBWEMIZARIMA-LWALXPGCSA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-14(18)12-10(13(16)17)11-9-5-3-2-4-8(9)6-7-15(11)20-12/h2-5,10-12H,6-7H2,1H3,(H,16,17)/t10-,11?,12+/m1/s1.
What are the key properties of (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid?
(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 45034176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).