(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid

C16H22N2O5 — CID 98050915

IUPAC(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid
SMILESO=C(O)C1=C2C(=O)N(CCCN3CCOCC3)C[C@]23C[C@@H](C1)O3
InChIInChI=1S/C16H22N2O5/c19-14-13-12(15(20)21)8-11-9-16(13,23-11)10-18(14)3-1-2-17-4-6-22-7-5-17/h11H,1-10H2,(H,20,21)/t11-,16-/m1/s1
InChIKeyYYWQTWBSBJGFAO-BDJLRTHQSA-N
MW322.36 g/mol
LogP-0.14
Rot. Bonds5

About (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid

(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid (PubChem CID 98050915) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid
PubChem CID98050915
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid
SMILESO=C(O)C1=C2C(=O)N(CCCN3CCOCC3)C[C@]23C[C@@H](C1)O3
InChIInChI=1S/C16H22N2O5/c19-14-13-12(15(20)21)8-11-9-16(13,23-11)10-18(14)3-1-2-17-4-6-22-7-5-17/h11H,1-10H2,(H,20,21)/t11-,16-/m1/s1
InChIKeyYYWQTWBSBJGFAO-BDJLRTHQSA-N
XLogP-0.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 168688552
(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
4-ethenyl-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 168685224
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
N-methyl-3-(3-morpholin-4-ylpropyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 118152534
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
1-(3-morpholin-4-ylpropyl)piperazin-2-one
CID 57445037
20-morpholin-4-ylicosan-1-ol
CID 58205553
9-morpholin-4-ylnonan-1-ol
CID 58205558
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
1-(2-morpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095713

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid?
The IUPAC name of (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid (CID 98050915) is (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid.
What is the SMILES notation for (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid?
The canonical SMILES for (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid is O=C(O)C1=C2C(=O)N(CCCN3CCOCC3)C[C@]23C[C@@H](C1)O3.
What is the InChIKey of (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid?
The InChIKey is YYWQTWBSBJGFAO-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-14-13-12(15(20)21)8-11-9-16(13,23-11)10-18(14)3-1-2-17-4-6-22-7-5-17/h11H,1-10H2,(H,20,21)/t11-,16-/m1/s1.
What are the key properties of (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid?
(1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-(3-morpholin-4-ylpropyl)-4-oxo-9-oxa-3-azatricyclo[6.1.1.01,5]dec-5-ene-6-carboxylic acid is sourced from PubChem (CID 98050915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).