tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate

C19H26FN3O5 — CID 158935948

IUPACtert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(=O)Cc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H26FN3O5/c1-12(24)10-14-15(20)7-8-16(23(26)27)17(14)22-9-5-6-13(22)11-21-18(25)28-19(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyJJQMXCBPWCQTFE-ZDUSSCGKSA-N
MW395.43 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 158935948) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID158935948
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Nametert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(=O)Cc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H26FN3O5/c1-12(24)10-14-15(20)7-8-16(23(26)27)17(14)22-9-5-6-13(22)11-21-18(25)28-19(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyJJQMXCBPWCQTFE-ZDUSSCGKSA-N
XLogP3.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.36
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'}

Analyze tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
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-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate (CID 158935948) is tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate is CC(=O)Cc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is JJQMXCBPWCQTFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26FN3O5/c1-12(24)10-14-15(20)7-8-16(23(26)27)17(14)22-9-5-6-13(22)11-21-18(25)28-19(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,21,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 395.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 158935948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).