2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

C17H22N2O5 — CID 135108417

IUPAC2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)cc1O
InChIInChI=1S/C17H22N2O5/c1-11-2-3-13(4-15(11)20)17(23)19-6-12-5-18(8-16(21)22)14(7-19)10-24-9-12/h2-4,12,14,20H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1
InChIKeyOXNBCSGXMCHJRN-OCCSQVGLSA-N
MW334.37 g/mol
LogP0.56
Rot. Bonds3

About 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 135108417) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID135108417
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)cc1O
InChIInChI=1S/C17H22N2O5/c1-11-2-3-13(4-15(11)20)17(23)19-6-12-5-18(8-16(21)22)14(7-19)10-24-9-12/h2-4,12,14,20H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1
InChIKeyOXNBCSGXMCHJRN-OCCSQVGLSA-N
XLogP0.56
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135093926
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135096288
formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 171712199
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(5-hydroxy-3-pyridinyl)-[(1S,5R)-9-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 137338698
2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108849
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 70715221
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
CID 135115206

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 135108417) is 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)cc1O.
What is the InChIKey of 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is OXNBCSGXMCHJRN-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-2-3-13(4-15(11)20)17(23)19-6-12-5-18(8-16(21)22)14(7-19)10-24-9-12/h2-4,12,14,20H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 135108417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).