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

C17H20Cl2N2O4 — CID 165426440

IUPAC2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H20Cl2N2O4/c18-14-2-1-11(3-15(14)19)4-16(22)21-6-12-5-20(8-17(23)24)7-13(21)10-25-9-12/h1-3,12-13H,4-10H2,(H,23,24)/t12-,13-/m0/s1
InChIKeySTSDBWITENFZRD-STQMWFEESA-N
MW387.26 g/mol
LogP1.78
Rot. Bonds4

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

2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 165426440) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID165426440
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Name2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H20Cl2N2O4/c18-14-2-1-11(3-15(14)19)4-16(22)21-6-12-5-20(8-17(23)24)7-13(21)10-25-9-12/h1-3,12-13H,4-10H2,(H,23,24)/t12-,13-/m0/s1
InChIKeySTSDBWITENFZRD-STQMWFEESA-N
XLogP1.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 165426440) is 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-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(C(=O)Cc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is STSDBWITENFZRD-STQMWFEESA-N. The full InChI is InChI=1S/C17H20Cl2N2O4/c18-14-2-1-11(3-15(14)19)4-16(22)21-6-12-5-20(8-17(23)24)7-13(21)10-25-9-12/h1-3,12-13H,4-10H2,(H,23,24)/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 387.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 165426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).