tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate

C17H26N2O4 — CID 56798003

IUPACtert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate
SMILESCc1occc1C(=O)N1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-13-14(6-12-22-13)16(21)19-10-8-18(9-11-19)7-5-15(20)23-17(2,3)4/h6,12H,5,7-11H2,1-4H3
InChIKeySRBIXJFKRMKDAG-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate

tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate (PubChem CID 56798003) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate
PubChem CID56798003
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate
SMILESCc1occc1C(=O)N1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-13-14(6-12-22-13)16(21)19-10-8-18(9-11-19)7-5-15(20)23-17(2,3)4/h6,12H,5,7-11H2,1-4H3
InChIKeySRBIXJFKRMKDAG-UHFFFAOYSA-N
XLogP2.08
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536
2,2-dimethyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021630
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95312025
[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817175
(2-methylfuran-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47024442
2-methyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 46579880
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
N-cyclopropyl-2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]acetamide
CID 31427575
3-[2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
CID 56817172
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
tert-butyl 3-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanoate
CID 56799349
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate (CID 56798003) is tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate is Cc1occc1C(=O)N1CCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate?
The InChIKey is SRBIXJFKRMKDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13-14(6-12-22-13)16(21)19-10-8-18(9-11-19)7-5-15(20)23-17(2,3)4/h6,12H,5,7-11H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate?
tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate has a molecular weight of 322.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 56798003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).