1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate

C16H25NO7 — CID 146643804

IUPAC1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C16H25NO7/c1-16(2,3)24-15(21)17-7-6-10(11(9-17)14(20)23-5)12(18)8-13(19)22-4/h10-11H,6-9H2,1-5H3
InChIKeyCMGHZJCPBBEZLT-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.16
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate (PubChem CID 146643804) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
PubChem CID146643804
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C16H25NO7/c1-16(2,3)24-15(21)17-7-6-10(11(9-17)14(20)23-5)12(18)8-13(19)22-4/h10-11H,6-9H2,1-5H3
InChIKeyCMGHZJCPBBEZLT-UHFFFAOYSA-N
XLogP1.16
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate (CID 146643804) is 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate is COC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate?
The InChIKey is CMGHZJCPBBEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-16(2,3)24-15(21)17-7-6-10(11(9-17)14(20)23-5)12(18)8-13(19)22-4/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 146643804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).