tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate

C23H30N2O6 — CID 11373791

IUPACtert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate
SMILESCOc1ccc(CN2CC[C@@H](CC(=O)OC(C)(C)C)[C@]3(C[C@H](C=O)NC3=O)C2=O)cc1
InChIInChI=1S/C23H30N2O6/c1-22(2,3)31-19(27)11-16-9-10-25(13-15-5-7-18(30-4)8-6-15)21(29)23(16)12-17(14-26)24-20(23)28/h5-8,14,16-17H,9-13H2,1-4H3,(H,24,28)/t16-,17+,23-/m0/s1
InChIKeyKPZNXKBQMMOBJY-MFEFFIJZSA-N
MW430.50 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate

tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate (PubChem CID 11373791) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate
PubChem CID11373791
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate
SMILESCOc1ccc(CN2CC[C@@H](CC(=O)OC(C)(C)C)[C@]3(C[C@H](C=O)NC3=O)C2=O)cc1
InChIInChI=1S/C23H30N2O6/c1-22(2,3)31-19(27)11-16-9-10-25(13-15-5-7-18(30-4)8-6-15)21(29)23(16)12-17(14-26)24-20(23)28/h5-8,14,16-17H,9-13H2,1-4H3,(H,24,28)/t16-,17+,23-/m0/s1
InChIKeyKPZNXKBQMMOBJY-MFEFFIJZSA-N
XLogP1.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate with MolForge

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Related Compounds

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[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxopyrrolidin-3-yl] carbamate
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CID 155893093
tert-butyl 2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]propanoate
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tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
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1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea
CID 156824565
2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074122
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate (CID 11373791) is tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate is COc1ccc(CN2CC[C@@H](CC(=O)OC(C)(C)C)[C@]3(C[C@H](C=O)NC3=O)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate?
The InChIKey is KPZNXKBQMMOBJY-MFEFFIJZSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-22(2,3)31-19(27)11-16-9-10-25(13-15-5-7-18(30-4)8-6-15)21(29)23(16)12-17(14-26)24-20(23)28/h5-8,14,16-17H,9-13H2,1-4H3,(H,24,28)/t16-,17+,23-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate?
tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate has a molecular weight of 430.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate is sourced from PubChem (CID 11373791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).