benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate

C21H23F2N3O6 — CID 150385913

IUPACbenzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
SMILESCC(=O)N(CC(F)(F)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23F2N3O6/c1-14(27)25(20(29)32-12-16-5-3-2-4-6-16)13-21(22,23)19(28)18(24)11-15-7-9-17(10-8-15)26(30)31/h2-10,18-19,28H,11-13,24H2,1H3
InChIKeyHARTYMHQZGBWNN-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.65
Rot. Bonds9

About benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate

benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate (PubChem CID 150385913) has the molecular formula C21H23F2N3O6 and a molecular weight of 451.43 g/mol. Its IUPAC name is benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
PubChem CID150385913
Molecular FormulaC21H23F2N3O6
Molecular Weight451.43 g/mol
Exact Mass451.16
IUPAC Namebenzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
SMILESCC(=O)N(CC(F)(F)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23F2N3O6/c1-14(27)25(20(29)32-12-16-5-3-2-4-6-16)13-21(22,23)19(28)18(24)11-15-7-9-17(10-8-15)26(30)31/h2-10,18-19,28H,11-13,24H2,1H3
InChIKeyHARTYMHQZGBWNN-UHFFFAOYSA-N
XLogP2.65
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 151392650
benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150577920
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 95048951
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290

Frequently Asked Questions

What is the IUPAC name of benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The IUPAC name of benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate (CID 150385913) is benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate.
What is the SMILES notation for benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The canonical SMILES for benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate is CC(=O)N(CC(F)(F)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The InChIKey is HARTYMHQZGBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O6/c1-14(27)25(20(29)32-12-16-5-3-2-4-6-16)13-21(22,23)19(28)18(24)11-15-7-9-17(10-8-15)26(30)31/h2-10,18-19,28H,11-13,24H2,1H3.
What are the key properties of benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate has a molecular weight of 451.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate is sourced from PubChem (CID 150385913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).