tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate

C16H22FN3O4 — CID 139774830

IUPACtert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(F)c2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O4/c1-10-8-19(9-13(10)18-15(21)24-16(2,3)4)11-5-6-14(20(22)23)12(17)7-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,21)/t10-,13+/m0/s1
InChIKeyLDLYUZJTPPXYNY-GXFFZTMASA-N
MW339.37 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 139774830) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
PubChem CID139774830
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(F)c2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O4/c1-10-8-19(9-13(10)18-15(21)24-16(2,3)4)11-5-6-14(20(22)23)12(17)7-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,21)/t10-,13+/m0/s1
InChIKeyLDLYUZJTPPXYNY-GXFFZTMASA-N
XLogP3.08
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
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CID 175904009
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
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CID 159928481
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
methyl N-[(3R,4R)-1-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 173302482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate (CID 139774830) is tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate is C[C@H]1CN(c2ccc([N+](=O)[O-])c(F)c2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is LDLYUZJTPPXYNY-GXFFZTMASA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-10-8-19(9-13(10)18-15(21)24-16(2,3)4)11-5-6-14(20(22)23)12(17)7-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,21)/t10-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 339.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139774830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).