(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone

C16H22N2O3 — CID 59062464

IUPAC(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H22N2O3/c1-10(2)14-6-5-7-17(14)16(19)13-8-11(3)12(4)9-15(13)18(20)21/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyKCGDIAKWANKHIR-AWEZNQCLSA-N
MW290.36 g/mol
LogP3.47
Rot. Bonds3

About (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone

(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 59062464) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID59062464
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H22N2O3/c1-10(2)14-6-5-7-17(14)16(19)13-8-11(3)12(4)9-15(13)18(20)21/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyKCGDIAKWANKHIR-AWEZNQCLSA-N
XLogP3.47
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(5-amino-1-methylpyrazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113288616
(5-fluoro-2-hydroxyphenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113281661
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62152121
(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62734387
(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113230336

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone (CID 59062464) is (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@H]2C(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is KCGDIAKWANKHIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)14-6-5-7-17(14)16(19)13-8-11(3)12(4)9-15(13)18(20)21/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1.
What are the key properties of (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 290.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 59062464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).