tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate

C23H32N2O5 — CID 122594375

IUPACtert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H](O)[C@@H](C(=O)NCc1ccccc1)C1CC2(CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32N2O5/c1-15(26)18(20(28)24-14-16-9-6-5-7-10-16)17-13-23(19(17)27)11-8-12-25(23)21(29)30-22(2,3)4/h5-7,9-10,15,17-18,26H,8,11-14H2,1-4H3,(H,24,28)/t15-,17?,18-,23?/m1/s1
InChIKeyJLDWBQWFWIPXAK-NSEPKGLRSA-N
MW416.52 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 122594375) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID122594375
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H](O)[C@@H](C(=O)NCc1ccccc1)C1CC2(CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32N2O5/c1-15(26)18(20(28)24-14-16-9-6-5-7-10-16)17-13-23(19(17)27)11-8-12-25(23)21(29)30-22(2,3)4/h5-7,9-10,15,17-18,26H,8,11-14H2,1-4H3,(H,24,28)/t15-,17?,18-,23?/m1/s1
InChIKeyJLDWBQWFWIPXAK-NSEPKGLRSA-N
XLogP2.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
3-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]butanoic acid
CID 135315576
acetyl chloride;(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-N-benzyl-3-hydroxybutanamide;(2S,3R)-N-benzyl-3-hydroxy-2-[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]butanamide;(2S,3R)-N-benzyl-3-hydroxy-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide;tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]butanoic acid;phenylmethanamine;2,2,2-trifluoroacetaldehyde
CID 159419469
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
2-[(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxo-1,9-diazaspiro[4.5]decan-9-yl]acetic acid
CID 24805629
tert-butyl (5S)-9-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 10905991
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 118589521
tert-butyl 10-methyl-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
CID 139371603
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 2-[(1S,2R)-2-hydroxy-1-(1,3,4-oxadiazol-2-yl)propyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 78318153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate (CID 122594375) is tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate is C[C@@H](O)[C@@H](C(=O)NCc1ccccc1)C1CC2(CCCN2C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is JLDWBQWFWIPXAK-NSEPKGLRSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15(26)18(20(28)24-14-16-9-6-5-7-10-16)17-13-23(19(17)27)11-8-12-25(23)21(29)30-22(2,3)4/h5-7,9-10,15,17-18,26H,8,11-14H2,1-4H3,(H,24,28)/t15-,17?,18-,23?/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 122594375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).