ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

C18H31N3O4 — CID 113005128

IUPACethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)CC(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O4/c1-4-25-18(24)21-11-9-20(10-12-21)17(23)15-5-7-19(8-6-15)16(22)13-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyASKMNGAGXCXKLX-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.57
Rot. Bonds4

About ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 113005128) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID113005128
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nameethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)CC(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O4/c1-4-25-18(24)21-11-9-20(10-12-21)17(23)15-5-7-19(8-6-15)16(22)13-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyASKMNGAGXCXKLX-UHFFFAOYSA-N
XLogP1.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-acetylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 110686039
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797304
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074649
3-methyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42693420
2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737621
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
ethyl 4-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 51165095
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
4-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 81087263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (CID 113005128) is ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)CC(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is ASKMNGAGXCXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-25-18(24)21-11-9-20(10-12-21)17(23)15-5-7-19(8-6-15)16(22)13-14(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 113005128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).