[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate

C15H20FN3O4 — CID 91380231

IUPAC[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C15H20FN3O4/c1-15(2,3)17-14(20)23-11-6-7-18(9-11)13-5-4-10(19(21)22)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyWXCBHETYJQKKJY-LLVKDONJSA-N
MW325.34 g/mol
LogP2.84
Rot. Bonds3

About [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate

[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 91380231) has the molecular formula C15H20FN3O4 and a molecular weight of 325.34 g/mol. Its IUPAC name is [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID91380231
Molecular FormulaC15H20FN3O4
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C15H20FN3O4/c1-15(2,3)17-14(20)23-11-6-7-18(9-11)13-5-4-10(19(21)22)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyWXCBHETYJQKKJY-LLVKDONJSA-N
XLogP2.84
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
CID 170167231
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
CID 175537838
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate (CID 91380231) is [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is WXCBHETYJQKKJY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20FN3O4/c1-15(2,3)17-14(20)23-11-6-7-18(9-11)13-5-4-10(19(21)22)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,20)/t11-/m1/s1.
What are the key properties of [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 325.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91380231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).