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

C15H24N4O3 — CID 135117333

IUPAC2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCc1c(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cnn1C
InChIInChI=1S/C15H24N4O3/c1-11-13(3-16-17(11)2)6-19-5-12-4-18(8-15(20)21)7-14(19)10-22-9-12/h3,12,14H,4-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyIZMZBNWUYREYED-JSGCOSHPSA-N
MW308.38 g/mol
LogP-0.05
Rot. Bonds4

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

2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135117333) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135117333
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCc1c(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cnn1C
InChIInChI=1S/C15H24N4O3/c1-11-13(3-16-17(11)2)6-19-5-12-4-18(8-15(20)21)7-14(19)10-22-9-12/h3,12,14H,4-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyIZMZBNWUYREYED-JSGCOSHPSA-N
XLogP-0.05
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid with MolForge

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Related Compounds

formic acid;2-[(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918227
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
2-[(1S,5S)-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157014411
2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164698427
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
2-[(1S,5S)-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165419406
(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137342553
2-[(1S,5S)-9-[[3-(carboxymethoxy)-4-methoxyphenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135088837
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
2-[(1S,5S)-9-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092145
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135117333) is 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is Cc1c(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cnn1C.
What is the InChIKey of 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is IZMZBNWUYREYED-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-11-13(3-16-17(11)2)6-19-5-12-4-18(8-15(20)21)7-14(19)10-22-9-12/h3,12,14H,4-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135117333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).