ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate

C14H25N3O3 — CID 96588659

IUPACethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(C)C2)CC1
InChIInChI=1S/C14H25N3O3/c1-3-20-14(19)17-9-7-16(8-10-17)13(18)12-5-4-6-15(2)11-12/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyBNKVJVFYTKJSPO-LBPRGKRZSA-N
MW283.37 g/mol
LogP0.63
Rot. Bonds2

About ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 96588659) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID96588659
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(C)C2)CC1
InChIInChI=1S/C14H25N3O3/c1-3-20-14(19)17-9-7-16(8-10-17)13(18)12-5-4-6-15(2)11-12/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyBNKVJVFYTKJSPO-LBPRGKRZSA-N
XLogP0.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 110344239
(4-aminopiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129493268
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
(4-hydroxypiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129373940
ethyl 4-(1-methylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 110854043
[(3R)-1-methylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 95907299
(3-aminopiperidin-1-yl)-(1-methylpiperidin-3-yl)methanone
CID 121200535
ethyl 4-(1-acetylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 110686039
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
(4-cyclopropylidenepiperidin-1-yl)-(1-methylpiperidin-3-yl)methanone
CID 121184137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 96588659) is ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(C)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BNKVJVFYTKJSPO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-3-20-14(19)17-9-7-16(8-10-17)13(18)12-5-4-6-15(2)11-12/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 96588659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).