tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate

C17H26N2O4 — CID 56785244

IUPACtert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1ccco1
InChIInChI=1S/C17H26N2O4/c1-13-12-18(16(21)23-17(2,3)4)9-10-19(13)15(20)8-7-14-6-5-11-22-14/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyYVHJMOKIQBGONE-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 56785244) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
PubChem CID56785244
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1ccco1
InChIInChI=1S/C17H26N2O4/c1-13-12-18(16(21)23-17(2,3)4)9-10-19(13)15(20)8-7-14-6-5-11-22-14/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyYVHJMOKIQBGONE-UHFFFAOYSA-N
XLogP2.68
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (2R)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxylate
CID 80998556
tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75435243
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 102961987
furan-2-ylmethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 6989299
tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate
CID 95617975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate (CID 56785244) is tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1ccco1.
What is the InChIKey of tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YVHJMOKIQBGONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13-12-18(16(21)23-17(2,3)4)9-10-19(13)15(20)8-7-14-6-5-11-22-14/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 56785244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).