2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

C22H23N3O4 — CID 134851415

IUPAC2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C12OC2(C)[C@H](C)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-15(19(14-24(27)28)17-10-6-4-7-11-17)21(3)22(29-21)16(2)23-25(20(22)26)18-12-8-5-9-13-18/h4-13,15,19H,14H2,1-3H3/t15-,19-,21?,22?/m1/s1
InChIKeyCXOGLRDAFNGFPR-RHLKJBLCSA-N
MW393.44 g/mol
LogP3.63
Rot. Bonds6

About 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one (PubChem CID 134851415) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one.

Molecular Properties

Compound Name2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
PubChem CID134851415
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C12OC2(C)[C@H](C)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-15(19(14-24(27)28)17-10-6-4-7-11-17)21(3)22(29-21)16(2)23-25(20(22)26)18-12-8-5-9-13-18/h4-13,15,19H,14H2,1-3H3/t15-,19-,21?,22?/m1/s1
InChIKeyCXOGLRDAFNGFPR-RHLKJBLCSA-N
XLogP3.63
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 27234921
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
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(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
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CID 102435889
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
CID 154714575
(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
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CID 43834929
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
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4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
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CID 15863706
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CID 102516673

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The IUPAC name of 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one (CID 134851415) is 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one.
What is the SMILES notation for 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The canonical SMILES for 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one is CC1=NN(c2ccccc2)C(=O)C12OC2(C)[C@H](C)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The InChIKey is CXOGLRDAFNGFPR-RHLKJBLCSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15(19(14-24(27)28)17-10-6-4-7-11-17)21(3)22(29-21)16(2)23-25(20(22)26)18-12-8-5-9-13-18/h4-13,15,19H,14H2,1-3H3/t15-,19-,21?,22?/m1/s1.
What are the key properties of 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one has a molecular weight of 393.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one is sourced from PubChem (CID 134851415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).