tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate

C22H25F2N3O5 — CID 165374431

IUPACtert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1c([N+](=O)[O-])ccc(Oc2ccccc2F)c1F
InChIInChI=1S/C22H25F2N3O5/c1-22(2,3)32-21(28)25-13-14-7-6-12-26(14)20-16(27(29)30)10-11-18(19(20)24)31-17-9-5-4-8-15(17)23/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyHZCGLARLZPBUKL-CQSZACIVSA-N
MW449.45 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 165374431) has the molecular formula C22H25F2N3O5 and a molecular weight of 449.45 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID165374431
Molecular FormulaC22H25F2N3O5
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Nametert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1c([N+](=O)[O-])ccc(Oc2ccccc2F)c1F
InChIInChI=1S/C22H25F2N3O5/c1-22(2,3)32-21(28)25-13-14-7-6-12-26(14)20-16(27(29)30)10-11-18(19(20)24)31-17-9-5-4-8-15(17)23/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyHZCGLARLZPBUKL-CQSZACIVSA-N
XLogP5.16
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
CID 158935948
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167658736
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate (CID 165374431) is tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN1c1c([N+](=O)[O-])ccc(Oc2ccccc2F)c1F.
What is the InChIKey of tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HZCGLARLZPBUKL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F2N3O5/c1-22(2,3)32-21(28)25-13-14-7-6-12-26(14)20-16(27(29)30)10-11-18(19(20)24)31-17-9-5-4-8-15(17)23/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,25,28)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 449.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 165374431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).