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

C16H25N5O3 — CID 135090134

IUPAC2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCCNc1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cn1
InChIInChI=1S/C16H25N5O3/c1-2-17-16-18-3-12(4-19-16)6-21-7-13-5-20(9-15(22)23)8-14(21)11-24-10-13/h3-4,13-14H,2,5-11H2,1H3,(H,22,23)(H,17,18,19)/t13-,14-/m0/s1
InChIKeyZUHFDUOPTGNJER-KBPBESRZSA-N
MW335.41 g/mol
LogP0.13
Rot. Bonds6

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

2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135090134) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135090134
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCCNc1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cn1
InChIInChI=1S/C16H25N5O3/c1-2-17-16-18-3-12(4-19-16)6-21-7-13-5-20(9-15(22)23)8-14(21)11-24-10-13/h3-4,13-14H,2,5-11H2,1H3,(H,22,23)(H,17,18,19)/t13-,14-/m0/s1
InChIKeyZUHFDUOPTGNJER-KBPBESRZSA-N
XLogP0.13
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[[3-(carboxymethoxy)-4-methoxyphenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135088837
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
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
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-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918187
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135090134) is 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-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-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is CCNc1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cn1.
What is the InChIKey of 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is ZUHFDUOPTGNJER-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-2-17-16-18-3-12(4-19-16)6-21-7-13-5-20(9-15(22)23)8-14(21)11-24-10-13/h3-4,13-14H,2,5-11H2,1H3,(H,22,23)(H,17,18,19)/t13-,14-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 335.41 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135090134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).