3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid

C14H17NO4 — CID 131974807

IUPAC3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C14H17NO4/c16-12-7-19-13-6-11(12)15-10-3-1-8(5-9(10)13)2-4-14(17)18/h1,3,5,11-13,15-16H,2,4,6-7H2,(H,17,18)/t11-,12+,13+/m0/s1
InChIKeyKZACULVDXPGSOO-YNEHKIRRSA-N
MW263.29 g/mol
LogP1.32
Rot. Bonds3

About 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid

3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid (PubChem CID 131974807) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
PubChem CID131974807
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C14H17NO4/c16-12-7-19-13-6-11(12)15-10-3-1-8(5-9(10)13)2-4-14(17)18/h1,3,5,11-13,15-16H,2,4,6-7H2,(H,17,18)/t11-,12+,13+/m0/s1
InChIKeyKZACULVDXPGSOO-YNEHKIRRSA-N
XLogP1.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
CID 158538540
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
CID 130476043
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228
3-[(4R)-4-amino-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 165354380
1-[[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476256
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
CID 102689477
3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
CID 115004684

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid?
The IUPAC name of 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid (CID 131974807) is 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid?
The canonical SMILES for 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid?
The InChIKey is KZACULVDXPGSOO-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17NO4/c16-12-7-19-13-6-11(12)15-10-3-1-8(5-9(10)13)2-4-14(17)18/h1,3,5,11-13,15-16H,2,4,6-7H2,(H,17,18)/t11-,12+,13+/m0/s1.
What are the key properties of 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid?
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid is sourced from PubChem (CID 131974807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).