5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate

C16H27NO4 — CID 123726934

IUPAC5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCC(C)COC(=O)C1CC2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11(2)9-20-13(18)12-8-16(6-7-16)10-17(12)14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeySDRWBMXEDNYTCX-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.98
Rot. Bonds3

About 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate

5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate (PubChem CID 123726934) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
PubChem CID123726934
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCC(C)COC(=O)C1CC2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11(2)9-20-13(18)12-8-16(6-7-16)10-17(12)14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeySDRWBMXEDNYTCX-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158891517
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
tert-butyl 3-methoxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 168931594
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 172626096
tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate (CID 123726934) is 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate is CC(C)COC(=O)C1CC2(CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The InChIKey is SDRWBMXEDNYTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11(2)9-20-13(18)12-8-16(6-7-16)10-17(12)14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate?
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate is sourced from PubChem (CID 123726934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).