5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid

C21H30N2O3 — CID 70752373

IUPAC5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-26-20-8-6-16(9-19(20)21(24)25)10-22-11-17-5-7-18(14-22)23(13-17)12-15-3-2-4-15/h6,8-9,15,17-18H,2-5,7,10-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyMYERTFXKQATNJA-ZWKOTPCHSA-N
MW358.48 g/mol
LogP3.09
Rot. Bonds6

About 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid

5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid (PubChem CID 70752373) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
PubChem CID70752373
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-26-20-8-6-16(9-19(20)21(24)25)10-22-11-17-5-7-18(14-22)23(13-17)12-15-3-2-4-15/h6,8-9,15,17-18H,2-5,7,10-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyMYERTFXKQATNJA-ZWKOTPCHSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
CID 163305071
(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72845829
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
CID 70775354
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid (CID 70752373) is 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1C(=O)O.
What is the InChIKey of 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is MYERTFXKQATNJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-26-20-8-6-16(9-19(20)21(24)25)10-22-11-17-5-7-18(14-22)23(13-17)12-15-3-2-4-15/h6,8-9,15,17-18H,2-5,7,10-14H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid?
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 70752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).