(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid

C19H28N2O4 — CID 138543776

IUPAC(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
SMILESCOCCOc1ccc(N2C[C@H]3CN(C(=O)O)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C19H28N2O4/c1-19(2)10-14-11-20(18(22)23)13-17(19)21(12-14)15-4-6-16(7-5-15)25-9-8-24-3/h4-7,14,17H,8-13H2,1-3H3,(H,22,23)/t14-,17-/m1/s1
InChIKeySZGUBFOMYNHDNX-RHSMWYFYSA-N
MW348.44 g/mol
LogP2.93
Rot. Bonds5

About (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid

(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid (PubChem CID 138543776) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
PubChem CID138543776
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
SMILESCOCCOc1ccc(N2C[C@H]3CN(C(=O)O)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C19H28N2O4/c1-19(2)10-14-11-20(18(22)23)13-17(19)21(12-14)15-4-6-16(7-5-15)25-9-8-24-3/h4-7,14,17H,8-13H2,1-3H3,(H,22,23)/t14-,17-/m1/s1
InChIKeySZGUBFOMYNHDNX-RHSMWYFYSA-N
XLogP2.93
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
CID 166759000
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220706
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine
CID 15548313
2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 162699545
1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine
CID 146327708

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The IUPAC name of (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid (CID 138543776) is (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid.
What is the SMILES notation for (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The canonical SMILES for (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid is COCCOc1ccc(N2C[C@H]3CN(C(=O)O)C[C@@H]2C(C)(C)C3)cc1.
What is the InChIKey of (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The InChIKey is SZGUBFOMYNHDNX-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2)10-14-11-20(18(22)23)13-17(19)21(12-14)15-4-6-16(7-5-15)25-9-8-24-3/h4-7,14,17H,8-13H2,1-3H3,(H,22,23)/t14-,17-/m1/s1.
What are the key properties of (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid is sourced from PubChem (CID 138543776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).