(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one

C22H29N3O3 — CID 167889254

IUPAC(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)15-6-4-14(5-7-15)20(27)24-12-16-8-9-17(13-24)25(16)21(28)18-10-11-19(26)23-18/h4-7,16-18H,8-13H2,1-3H3,(H,23,26)/t16-,17+,18-/m1/s1
InChIKeyHRQXAXAVHKNLDT-FGTMMUONSA-N
MW383.49 g/mol
LogP2.08
Rot. Bonds2

About (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one

(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one (PubChem CID 167889254) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
PubChem CID167889254
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)15-6-4-14(5-7-15)20(27)24-12-16-8-9-17(13-24)25(16)21(28)18-10-11-19(26)23-18/h4-7,16-18H,8-13H2,1-3H3,(H,23,26)/t16-,17+,18-/m1/s1
InChIKeyHRQXAXAVHKNLDT-FGTMMUONSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one (CID 167889254) is (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one is CC(C)(C)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCC(=O)N2)cc1.
What is the InChIKey of (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one?
The InChIKey is HRQXAXAVHKNLDT-FGTMMUONSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)15-6-4-14(5-7-15)20(27)24-12-16-8-9-17(13-24)25(16)21(28)18-10-11-19(26)23-18/h4-7,16-18H,8-13H2,1-3H3,(H,23,26)/t16-,17+,18-/m1/s1.
What are the key properties of (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one?
(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 167889254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).