tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate

C21H38N2O2 — CID 163546416

IUPACtert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)N1CCN(CC2C3CC[C@@H](C3)C2CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O2/c1-15(2)23-10-8-22(9-11-23)14-19-17-7-6-16(12-17)18(19)13-20(24)25-21(3,4)5/h15-19H,6-14H2,1-5H3/t16-,17?,18?,19?/m0/s1
InChIKeyZUBJOKAIHTYVKA-ZBZISHEGSA-N
MW350.55 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate

tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 163546416) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID163546416
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nametert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)N1CCN(CC2C3CC[C@@H](C3)C2CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O2/c1-15(2)23-10-8-22(9-11-23)14-19-17-7-6-16(12-17)18(19)13-20(24)25-21(3,4)5/h15-19H,6-14H2,1-5H3/t16-,17?,18?,19?/m0/s1
InChIKeyZUBJOKAIHTYVKA-ZBZISHEGSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate (CID 163546416) is tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate is CC(C)N1CCN(CC2C3CC[C@@H](C3)C2CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is ZUBJOKAIHTYVKA-ZBZISHEGSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-15(2)23-10-8-22(9-11-23)14-19-17-7-6-16(12-17)18(19)13-20(24)25-21(3,4)5/h15-19H,6-14H2,1-5H3/t16-,17?,18?,19?/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate?
tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 350.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 163546416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).