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

C17H22N2O4S — CID 135092145

IUPAC2-[(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
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C17H22N2O4S/c20-3-1-2-13-4-16(24-12-13)8-19-6-14-5-18(9-17(21)22)7-15(19)11-23-10-14/h4,12,14-15,20H,3,5-11H2,(H,21,22)/t14-,15-/m0/s1
InChIKeyXOXPJPHNHJNBIK-GJZGRUSLSA-N
MW350.44 g/mol
LogP0.31
Rot. Bonds4

About 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

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 (PubChem CID 135092145) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID135092145
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-[(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
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C17H22N2O4S/c20-3-1-2-13-4-16(24-12-13)8-19-6-14-5-18(9-17(21)22)7-15(19)11-23-10-14/h4,12,14-15,20H,3,5-11H2,(H,21,22)/t14-,15-/m0/s1
InChIKeyXOXPJPHNHJNBIK-GJZGRUSLSA-N
XLogP0.31
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]morpholine-3-carboxamide
CID 83095742
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343490
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
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-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
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-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135090134
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
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1cc(C#CCO)cs1)C2.
What is the InChIKey of 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?
The InChIKey is XOXPJPHNHJNBIK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-3-1-2-13-4-16(24-12-13)8-19-6-14-5-18(9-17(21)22)7-15(19)11-23-10-14/h4,12,14-15,20H,3,5-11H2,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.44 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135092145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).