(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate

C17H15FN2O4 — CID 176905756

IUPAC(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4/c18-13-5-3-12(4-6-13)16-2-1-11-19(16)17(21)24-15-9-7-14(8-10-15)20(22)23/h3-10,16H,1-2,11H2/t16-/m0/s1
InChIKeyZKDPTCMPCDBMLB-INIZCTEOSA-N
MW330.32 g/mol
LogP4.07
Rot. Bonds3

About (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate

(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 176905756) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID176905756
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4/c18-13-5-3-12(4-6-13)16-2-1-11-19(16)17(21)24-15-9-7-14(8-10-15)20(22)23/h3-10,16H,1-2,11H2/t16-/m0/s1
InChIKeyZKDPTCMPCDBMLB-INIZCTEOSA-N
XLogP4.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 54.07
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

[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55599013
(4-nitrophenyl) 2-oxoimidazolidine-1-carboxylate
CID 13464302
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 176905756) is (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZKDPTCMPCDBMLB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-13-5-3-12(4-6-13)16-2-1-11-19(16)17(21)24-15-9-7-14(8-10-15)20(22)23/h3-10,16H,1-2,11H2/t16-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176905756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).