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

C13H16N2O4 — CID 130476076

IUPAC[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C13H16N2O4/c16-11-6-19-12-4-10(11)15-9-2-1-7(3-8(9)12)5-14-13(17)18/h1-3,10-12,14-16H,4-6H2,(H,17,18)/t10-,11-,12-/m1/s1
InChIKeyTWSCKPCATRVWJP-IJLUTSLNSA-N
MW264.28 g/mol
LogP1.07
Rot. Bonds2

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

[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid (PubChem CID 130476076) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid
PubChem CID130476076
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C13H16N2O4/c16-11-6-19-12-4-10(11)15-9-2-1-7(3-8(9)12)5-14-13(17)18/h1-3,10-12,14-16H,4-6H2,(H,17,18)/t10-,11-,12-/m1/s1
InChIKeyTWSCKPCATRVWJP-IJLUTSLNSA-N
XLogP1.07
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
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
ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
CID 146439998
(1R,9R,10S)-4-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 56654246
1-[[(1S,9S,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 130476279
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812338
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
N-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 140812342
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
1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea
CID 131986489
N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 131977907

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid?
The IUPAC name of [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid (CID 130476076) is [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid.
What is the SMILES notation for [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid?
The canonical SMILES for [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid is O=C(O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1.
What is the InChIKey of [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid?
The InChIKey is TWSCKPCATRVWJP-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-11-6-19-12-4-10(11)15-9-2-1-7(3-8(9)12)5-14-13(17)18/h1-3,10-12,14-16H,4-6H2,(H,17,18)/t10-,11-,12-/m1/s1.
What are the key properties of [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid?
[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid has a molecular weight of 264.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid is sourced from PubChem (CID 130476076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).