tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

C21H29N3O4 — CID 29127771

IUPACtert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-11-9-22(10-12-23)19(26)17-13-18(25)24(15-17)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3/t17-/m0/s1
InChIKeyHSXZUGBNEZYSFA-KRWDZBQOSA-N
MW387.48 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 29127771) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID29127771
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-11-9-22(10-12-23)19(26)17-13-18(25)24(15-17)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3/t17-/m0/s1
InChIKeyHSXZUGBNEZYSFA-KRWDZBQOSA-N
XLogP2.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (CID 29127771) is tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HSXZUGBNEZYSFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-11-9-22(10-12-23)19(26)17-13-18(25)24(15-17)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 29127771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).