benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate

C23H32N2O4 — CID 178087078

IUPACbenzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC[C@]12CCCN(C1COC1)C2
InChIInChI=1S/C23H32N2O4/c1-17(2)21(22(27)29-13-18-7-4-3-5-8-18)25-20(26)9-11-23(25)10-6-12-24(16-23)19-14-28-15-19/h3-5,7-8,17,19,21H,6,9-16H2,1-2H3/t21-,23-/m0/s1
InChIKeyRVPVNSOAYZYYMI-GMAHTHKFSA-N
MW400.52 g/mol
LogP2.61
Rot. Bonds6

About benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate

benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate (PubChem CID 178087078) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
PubChem CID178087078
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namebenzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC[C@]12CCCN(C1COC1)C2
InChIInChI=1S/C23H32N2O4/c1-17(2)21(22(27)29-13-18-7-4-3-5-8-18)25-20(26)9-11-23(25)10-6-12-24(16-23)19-14-28-15-19/h3-5,7-8,17,19,21H,6,9-16H2,1-2H3/t21-,23-/m0/s1
InChIKeyRVPVNSOAYZYYMI-GMAHTHKFSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561
7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
CID 174216671
benzyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56965558
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
benzyl (2S)-2-[(4R)-5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]propanoate
CID 156702889
(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 15543024
benzyl (2S)-2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]-3-phenylpropanoate
CID 10958326
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate (CID 178087078) is benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC[C@]12CCCN(C1COC1)C2.
What is the InChIKey of benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate?
The InChIKey is RVPVNSOAYZYYMI-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-17(2)21(22(27)29-13-18-7-4-3-5-8-18)25-20(26)9-11-23(25)10-6-12-24(16-23)19-14-28-15-19/h3-5,7-8,17,19,21H,6,9-16H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate?
benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate has a molecular weight of 400.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate is sourced from PubChem (CID 178087078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).