3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid

C14H26N2O4 — CID 70116830

IUPAC3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1NCCCC1(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-12(2,3)14(10(17)18)8-7-9-15-16(14)11(19)20-13(4,5)6/h15H,7-9H2,1-6H3,(H,17,18)
InChIKeyHFCHJQZAQZNLJA-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.39
Rot. Bonds1

About 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid

3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid (PubChem CID 70116830) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid
PubChem CID70116830
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1NCCCC1(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-12(2,3)14(10(17)18)8-7-9-15-16(14)11(19)20-13(4,5)6/h15H,7-9H2,1-6H3,(H,17,18)
InChIKeyHFCHJQZAQZNLJA-UHFFFAOYSA-N
XLogP2.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid
CID 174671152
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-6-carboxylic acid
CID 146082478
tert-butyl 9-phenyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 135741413
tert-butyl 1,9-diazaspiro[4.5]decane-9-carboxylate
CID 42614152
(2R)-5-methoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91241222
2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1,2-dicarboxylic acid
CID 90868223
tert-butyl hydrogen carbonate;(2-methylpyrrolidin-2-yl)methanol
CID 174805549
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 118856116
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl 1,5-diazaspiro[3.5]nonane-5-carboxylate
CID 71741473
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid?
The IUPAC name of 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid (CID 70116830) is 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid is CC(C)(C)OC(=O)N1NCCCC1(C(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid?
The InChIKey is HFCHJQZAQZNLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-12(2,3)14(10(17)18)8-7-9-15-16(14)11(19)20-13(4,5)6/h15H,7-9H2,1-6H3,(H,17,18).
What are the key properties of 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid?
3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 70116830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).