benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C21H26N2O3 — CID 58432868

IUPACbenzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=CC(=O)N2CC2CC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-16-13-21(10-9-19(24)23(21)14-17-7-8-17)11-12-22(16)20(25)26-15-18-5-3-2-4-6-18/h2-6,9-10,16-17H,7-8,11-15H2,1H3/t16-,21+/m0/s1
InChIKeyDTWKBHXULQJUBA-HRAATJIYSA-N
MW354.45 g/mol
LogP3.35
Rot. Bonds4

About benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 58432868) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID58432868
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namebenzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=CC(=O)N2CC2CC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-16-13-21(10-9-19(24)23(21)14-17-7-8-17)11-12-22(16)20(25)26-15-18-5-3-2-4-6-18/h2-6,9-10,16-17H,7-8,11-15H2,1H3/t16-,21+/m0/s1
InChIKeyDTWKBHXULQJUBA-HRAATJIYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 71615609
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 58432868) is benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is C[C@H]1C[C@@]2(C=CC(=O)N2CC2CC2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is DTWKBHXULQJUBA-HRAATJIYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-13-21(10-9-19(24)23(21)14-17-7-8-17)11-12-22(16)20(25)26-15-18-5-3-2-4-6-18/h2-6,9-10,16-17H,7-8,11-15H2,1H3/t16-,21+/m0/s1.
What are the key properties of benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 58432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).