(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone

C16H20N2O4 — CID 162211131

IUPAC(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H20N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,12,19H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAQSZZUZTGRHTTA-LBPRGKRZSA-N
MW304.35 g/mol
LogP2.20
Rot. Bonds3

About (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone

(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 162211131) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID162211131
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H20N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,12,19H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAQSZZUZTGRHTTA-LBPRGKRZSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
CID 162211130
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 165007051
(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone
CID 159187654
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464
[6-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-(5-methoxy-2,4-dimethylphenyl)methanone
CID 164584897
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone (CID 162211131) is (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone is Cc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1C.
What is the InChIKey of (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is AQSZZUZTGRHTTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,12,19H,3-4,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone?
(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 304.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 162211131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).