tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C23H37N3O2 — CID 75451802

IUPACtert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC1CN(C2CCN(CCc3ccccc3)C2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3
InChIKeyVGIRGANCIPHTAP-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate

tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 75451802) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID75451802
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nametert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC1CN(C2CCN(CCc3ccccc3)C2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3
InChIKeyVGIRGANCIPHTAP-UHFFFAOYSA-N
XLogP3.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 75451802) is tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate is CC1CN(C2CCN(CCc3ccccc3)C2)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is VGIRGANCIPHTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3.
What are the key properties of tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 387.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 75451802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).