1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate

C12H21NO4 — CID 164672795

IUPAC1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate
SMILES[2H]OC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)/i/hD
InChIKeyOKBNEDPOUYRYNP-DYCDLGHISA-N
MW244.31 g/mol
LogP2.11
Rot. Bonds1

About 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate (PubChem CID 164672795) has the molecular formula C12H21NO4 and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate
PubChem CID164672795
Molecular FormulaC12H21NO4
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Name1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate
SMILES[2H]OC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)/i/hD
InChIKeyOKBNEDPOUYRYNP-DYCDLGHISA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
1-((Tert-butoxy)carbonyl)-4-(prop-2-en-1-yl)piperidine-4-carboxylic acid
CID 22469198
1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
4-Bromo-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
CID 25271414
1-(Ethoxycarbonyl)-4-piperidinecarboxylic Acid
CID 6618886
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
1-[(Tert-butoxy)carbonyl]-4-ethenylpiperidine-4-carboxylic acid
CID 89949738
2-(1-((Tert-butoxy)carbonyl)piperidin-3-yl)acetic acid
CID 4115028
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
(S)-2-(1-(tert-butoxycarbonyl)piperidin-3-yl)acetic acid
CID 1502084

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate (CID 164672795) is 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate is [2H]OC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate?
The InChIKey is OKBNEDPOUYRYNP-DYCDLGHISA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)/i/hD.
What are the key properties of 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate has a molecular weight of 244.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-deuterio 4-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 164672795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).