(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine

C18H28N2O2 — CID 139311784

IUPAC(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESCCCC(C)(C)C[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H28N2O2/c1-4-11-18(2,3)13-17-6-5-12-19(17)14-15-7-9-16(10-8-15)20(21)22/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m1/s1
InChIKeyOSQCKYVSCMMPRH-QGZVFWFLSA-N
MW304.43 g/mol
LogP4.78
Rot. Bonds7

About (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine

(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine (PubChem CID 139311784) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
PubChem CID139311784
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESCCCC(C)(C)C[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H28N2O2/c1-4-11-18(2,3)13-17-6-5-12-19(17)14-15-7-9-16(10-8-15)20(21)22/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m1/s1
InChIKeyOSQCKYVSCMMPRH-QGZVFWFLSA-N
XLogP4.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.78
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-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59154581
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
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-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
[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-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111770050
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 19863415
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 70436080

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine (CID 139311784) is (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine is CCCC(C)(C)C[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
The InChIKey is OSQCKYVSCMMPRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-11-18(2,3)13-17-6-5-12-19(17)14-15-7-9-16(10-8-15)20(21)22/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine?
(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine has a molecular weight of 304.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 139311784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).