tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate

C21H22FN3O6 — CID 122595872

IUPACtert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H22FN3O6/c1-13(23-20(28)31-21(2,3)4)18(26)24(14-9-6-5-7-10-14)19(27)17-15(22)11-8-12-16(17)25(29)30/h5-13H,1-4H3,(H,23,28)/t13-/m0/s1
InChIKeyPXFQCVGHSVJYTH-ZDUSSCGKSA-N
MW431.42 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate (PubChem CID 122595872) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
PubChem CID122595872
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Nametert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H22FN3O6/c1-13(23-20(28)31-21(2,3)4)18(26)24(14-9-6-5-7-10-14)19(27)17-15(22)11-8-12-16(17)25(29)30/h5-13H,1-4H3,(H,23,28)/t13-/m0/s1
InChIKeyPXFQCVGHSVJYTH-ZDUSSCGKSA-N
XLogP3.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.82
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-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 18646922
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
CID 88660399
dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 169193372
methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid
CID 58056422
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate (CID 122595872) is tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is PXFQCVGHSVJYTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O6/c1-13(23-20(28)31-21(2,3)4)18(26)24(14-9-6-5-7-10-14)19(27)17-15(22)11-8-12-16(17)25(29)30/h5-13H,1-4H3,(H,23,28)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 431.42 g/mol, XLogP of 3.82, 5 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-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122595872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).