(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone

C17H23N3O3 — CID 95336608

IUPAC(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H](N3CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-13-11-14(6-7-16(13)20(22)23)17(21)19-10-4-5-15(12-19)18-8-2-3-9-18/h6-7,11,15H,2-5,8-10,12H2,1H3/t15-/m0/s1
InChIKeyUNZSEMKCZXDZKH-HNNXBMFYSA-N
MW317.39 g/mol
LogP2.60
Rot. Bonds3

About (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone

(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone (PubChem CID 95336608) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
PubChem CID95336608
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H](N3CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-13-11-14(6-7-16(13)20(22)23)17(21)19-10-4-5-15(12-19)18-8-2-3-9-18/h6-7,11,15H,2-5,8-10,12H2,1H3/t15-/m0/s1
InChIKeyUNZSEMKCZXDZKH-HNNXBMFYSA-N
XLogP2.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
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

(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone (CID 95336608) is (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@H](N3CCCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The InChIKey is UNZSEMKCZXDZKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13-11-14(6-7-16(13)20(22)23)17(21)19-10-4-5-15(12-19)18-8-2-3-9-18/h6-7,11,15H,2-5,8-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone has a molecular weight of 317.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95336608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).