ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate

C20H29N3O4 — CID 174520511

IUPACethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3CCN(OC(=O)C(C)(C)C)CC3)nc2)CC1
InChIInChI=1S/C20H29N3O4/c1-5-26-18(25)20(8-9-20)15-6-7-16(21-14-15)22-10-12-23(13-11-22)27-17(24)19(2,3)4/h6-7,14H,5,8-13H2,1-4H3
InChIKeyCWJHOBOHUINPQX-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.30
Rot. Bonds5

About ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate

ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 174520511) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID174520511
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3CCN(OC(=O)C(C)(C)C)CC3)nc2)CC1
InChIInChI=1S/C20H29N3O4/c1-5-26-18(25)20(8-9-20)15-6-7-16(21-14-15)22-10-12-23(13-11-22)27-17(24)19(2,3)4/h6-7,14H,5,8-13H2,1-4H3
InChIKeyCWJHOBOHUINPQX-UHFFFAOYSA-N
XLogP2.30
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(6-pyrrolidin-1-yl-3-pyridinyl)cyclopropane-1-carboxylate
CID 66661814
ethyl 1-[6-(iodoamino)-3-pyridinyl]cyclopropane-1-carboxylate
CID 134605040
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
1-[6-(azetidin-1-yl)-3-pyridinyl]cyclopropane-1-carboxylic acid
CID 66661793
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174614441
[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174435712
ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38784345
[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate
CID 162768387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate (CID 174520511) is ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(N3CCN(OC(=O)C(C)(C)C)CC3)nc2)CC1.
What is the InChIKey of ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is CWJHOBOHUINPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-26-18(25)20(8-9-20)15-6-7-16(21-14-15)22-10-12-23(13-11-22)27-17(24)19(2,3)4/h6-7,14H,5,8-13H2,1-4H3.
What are the key properties of ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174520511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).