methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate

C19H33N3O3 — CID 120991554

IUPACmethyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1
InChIInChI=1S/C19H33N3O3/c1-13(10-17(23)25-2)21-6-8-22(9-7-21)19(24)16-11-14-4-3-5-15(12-16)18(14)20/h13-16,18H,3-12,20H2,1-2H3
InChIKeyCQQBNHZQLJVWLT-UHFFFAOYSA-N
MW351.49 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate

methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate (PubChem CID 120991554) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate
PubChem CID120991554
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Namemethyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1
InChIInChI=1S/C19H33N3O3/c1-13(10-17(23)25-2)21-6-8-22(9-7-21)19(24)16-11-14-4-3-5-15(12-16)18(14)20/h13-16,18H,3-12,20H2,1-2H3
InChIKeyCQQBNHZQLJVWLT-UHFFFAOYSA-N
XLogP1.24
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate (CID 120991554) is methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate is COC(=O)CC(C)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1.
What is the InChIKey of methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate?
The InChIKey is CQQBNHZQLJVWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-13(10-17(23)25-2)21-6-8-22(9-7-21)19(24)16-11-14-4-3-5-15(12-16)18(14)20/h13-16,18H,3-12,20H2,1-2H3.
What are the key properties of methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate?
methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate has a molecular weight of 351.49 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 120991554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).