tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C24H33N3O4 — CID 122427833

IUPACtert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C2
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)26-14-18-11-19(15-26)13-25(12-18)22(29)20-9-10-21(28)27(20)16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyQGURWYFJTBJFAN-MHJFOBGBSA-N
MW427.55 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 122427833) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID122427833
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C2
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)26-14-18-11-19(15-26)13-25(12-18)22(29)20-9-10-21(28)27(20)16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyQGURWYFJTBJFAN-MHJFOBGBSA-N
XLogP2.89
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 122427833) is tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C2.
What is the InChIKey of tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QGURWYFJTBJFAN-MHJFOBGBSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)26-14-18-11-19(15-26)13-25(12-18)22(29)20-9-10-21(28)27(20)16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3/t18?,19?,20-/m0/s1.
What are the key properties of tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 122427833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).