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

C18H25N3O4 — CID 156584633

IUPAC2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1
InChIInChI=1S/C18H25N3O4/c1-19(2)15-5-3-14(4-6-15)18(24)21-8-13-7-20(10-17(22)23)9-16(21)12-25-11-13/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)/t13-,16-/m0/s1
InChIKeyMTCGVBTWPSUQSB-BBRMVZONSA-N
MW347.42 g/mol
LogP0.61
Rot. Bonds4

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

2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 156584633) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID156584633
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1
InChIInChI=1S/C18H25N3O4/c1-19(2)15-5-3-14(4-6-15)18(24)21-8-13-7-20(10-17(22)23)9-16(21)12-25-11-13/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)/t13-,16-/m0/s1
InChIKeyMTCGVBTWPSUQSB-BBRMVZONSA-N
XLogP0.61
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 166599771
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,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135097309
2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135100484
2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135109797
2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135089358
2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135096080
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135091352
2-[(1S,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135110293
2-[(1S,5S)-9-(1-benzylpiperidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164689003

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 156584633) is 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is CN(C)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1.
What is the InChIKey of 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is MTCGVBTWPSUQSB-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19(2)15-5-3-14(4-6-15)18(24)21-8-13-7-20(10-17(22)23)9-16(21)12-25-11-13/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)/t13-,16-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 156584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).