(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine

C16H24N2O2 — CID 59154581

IUPAC(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESCC(C)(C)C[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-15-5-4-10-17(15)12-13-6-8-14(9-7-13)18(19)20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyURSSTKRMNXBNHR-HNNXBMFYSA-N
MW276.38 g/mol
LogP4.00
Rot. Bonds4

About (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine

(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine (PubChem CID 59154581) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
PubChem CID59154581
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESCC(C)(C)C[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-15-5-4-10-17(15)12-13-6-8-14(9-7-13)18(19)20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyURSSTKRMNXBNHR-HNNXBMFYSA-N
XLogP4.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.00
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

(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 139311784
2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol
CID 159503747
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
1-benzyl-2-(nitromethyl)pyrrolidine
CID 25198322
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine (CID 59154581) is (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine is CC(C)(C)C[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The InChIKey is URSSTKRMNXBNHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)11-15-5-4-10-17(15)12-13-6-8-14(9-7-13)18(19)20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine has a molecular weight of 276.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 59154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).