2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate

C16H27NO4 — CID 163225065

IUPAC2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-20-13(18)12-10-16(8-6-7-9-16)11-17(12)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGMVICLNNCSPEHG-LBPRGKRZSA-N
MW297.39 g/mol
LogP3.12
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 163225065) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID163225065
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-20-13(18)12-10-16(8-6-7-9-16)11-17(12)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGMVICLNNCSPEHG-LBPRGKRZSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 44365450
2-[(Tert-butoxy)carbonyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 58262708
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
2-((Tert-butoxy)carbonyl)-2-azaspiro(4.4)nonane-1-carboxylic acid
CID 139017803
(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
ditert-butyl (2S,4S)-4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 162479203
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446
Racemic-(3R,5R)-2-Tert-Butyl 3-Ethyl 5-Fluoro-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate
CID 44184111
4-(3,3-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69469846
4-(3,3-Difluoro-butyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470507
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
4-(4,4-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69474247

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate (CID 163225065) is 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate is CCOC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is GMVICLNNCSPEHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-20-13(18)12-10-16(8-6-7-9-16)11-17(12)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S)-2-azaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 163225065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).