(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C20H28N2O3 — CID 135091278

IUPAC(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(C)c1ccc(CCCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C20H28N2O3/c1-14(2)16-8-6-15(7-9-16)4-3-5-19(23)22-10-17-12-25-13-18(11-22)21-20(17)24/h6-9,14,17-18H,3-5,10-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyOAADRWXKGPPCTH-MSOLQXFVSA-N
MW344.45 g/mol
LogP2.11
Rot. Bonds5

About (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135091278) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135091278
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(C)c1ccc(CCCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C20H28N2O3/c1-14(2)16-8-6-15(7-9-16)4-3-5-19(23)22-10-17-12-25-13-18(11-22)21-20(17)24/h6-9,14,17-18H,3-5,10-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyOAADRWXKGPPCTH-MSOLQXFVSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135091278) is (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CC(C)c1ccc(CCCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.
What is the InChIKey of (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is OAADRWXKGPPCTH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)16-8-6-15(7-9-16)4-3-5-19(23)22-10-17-12-25-13-18(11-22)21-20(17)24/h6-9,14,17-18H,3-5,10-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 344.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-(4-propan-2-ylphenyl)butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135091278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).