(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C15H21NO5 — CID 6353789

IUPAC(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O
InChIInChI=1S/C15H21NO5/c1-9(2)20-7-3-6-16-8-15-5-4-10(21-15)11(14(18)19)12(15)13(16)17/h4-5,9-12H,3,6-8H2,1-2H3,(H,18,19)/t10-,11-,12+,15-/m1/s1
InChIKeyBLTYHKOYVOKCHR-MCYUEQNJSA-N
MW295.33 g/mol
LogP0.67
Rot. Bonds6

About (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 6353789) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID6353789
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O
InChIInChI=1S/C15H21NO5/c1-9(2)20-7-3-6-16-8-15-5-4-10(21-15)11(14(18)19)12(15)13(16)17/h4-5,9-12H,3,6-8H2,1-2H3,(H,18,19)/t10-,11-,12+,15-/m1/s1
InChIKeyBLTYHKOYVOKCHR-MCYUEQNJSA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

methyl (1R,5S,6R,7S)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11875259
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
ethyl (1R,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124837326
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390720
(5S,7R)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 86810287
ethyl (1R,5S,6S,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148416
ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 663450
butyl (5R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810235
propyl (1S,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18556295

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 6353789) is (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O.
What is the InChIKey of (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is BLTYHKOYVOKCHR-MCYUEQNJSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9(2)20-7-3-6-16-8-15-5-4-10(21-15)11(14(18)19)12(15)13(16)17/h4-5,9-12H,3,6-8H2,1-2H3,(H,18,19)/t10-,11-,12+,15-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 6353789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).