methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate

C14H23NO5 — CID 101264638

IUPACmethyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC)CC[C@@H]1C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-5-10-8-15(14(18)20-4)7-6-11(10)12(9(2)16)13(17)19-3/h10-12H,5-8H2,1-4H3/t10-,11+,12?/m1/s1
InChIKeyNEWOASRPAGMOIS-UBNQGINQSA-N
MW285.34 g/mol
LogP1.48
Rot. Bonds4

About methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate

methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate (PubChem CID 101264638) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
PubChem CID101264638
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC)CC[C@@H]1C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-5-10-8-15(14(18)20-4)7-6-11(10)12(9(2)16)13(17)19-3/h10-12H,5-8H2,1-4H3/t10-,11+,12?/m1/s1
InChIKeyNEWOASRPAGMOIS-UBNQGINQSA-N
XLogP1.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(1-aminoethyl)-3-ethylpiperidine-1-carboxylic acid
CID 166745692
methyl 3-carbamoylpyrrolidine-1-carboxylate
CID 103623470
methyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
CID 83881160
ethyl 3-ethyl-4-(ethylamino)piperidine-1-carboxylate
CID 114506999
methyl 3-(3-methylpentan-2-ylamino)pyrrolidine-1-carboxylate
CID 115891993
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
ethane;methyl 4-propylpiperidine-1-carboxylate
CID 145047424
methyl 3-(1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 83906912
methyl 3-(1-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 115891994

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate (CID 101264638) is methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC)CC[C@@H]1C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate?
The InChIKey is NEWOASRPAGMOIS-UBNQGINQSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-10-8-15(14(18)20-4)7-6-11(10)12(9(2)16)13(17)19-3/h10-12H,5-8H2,1-4H3/t10-,11+,12?/m1/s1.
What are the key properties of methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate?
methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 101264638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).