benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate

C25H24N2O6 — CID 70159665

IUPACbenzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C(=O)OCc1ccccc1)[C@H](C)c1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H24N2O6/c1-18(28)16-26(25(29)32-17-20-9-4-3-5-10-20)19(2)21-11-8-12-22(15-21)33-24-14-7-6-13-23(24)27(30)31/h3-15,19H,16-17H2,1-2H3/t19-/m1/s1
InChIKeyUWTKYBUSCYTUGF-LJQANCHMSA-N
MW448.48 g/mol
LogP5.68
Rot. Bonds9

About benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate

benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate (PubChem CID 70159665) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate
PubChem CID70159665
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namebenzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C(=O)OCc1ccccc1)[C@H](C)c1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H24N2O6/c1-18(28)16-26(25(29)32-17-20-9-4-3-5-10-20)19(2)21-11-8-12-22(15-21)33-24-14-7-6-13-23(24)27(30)31/h3-15,19H,16-17H2,1-2H3/t19-/m1/s1
InChIKeyUWTKYBUSCYTUGF-LJQANCHMSA-N
XLogP5.68
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
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

N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
CID 63942526
benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate
CID 18726518
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
3-(2-nitrophenoxy)aniline
CID 12638058
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
CID 54555575
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726
2-(2-nitrophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4947557
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
1-[3-(5-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 102702770
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate?
The IUPAC name of benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate (CID 70159665) is benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate is CC(=O)CN(C(=O)OCc1ccccc1)[C@H](C)c1cccc(Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate?
The InChIKey is UWTKYBUSCYTUGF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-18(28)16-26(25(29)32-17-20-9-4-3-5-10-20)19(2)21-11-8-12-22(15-21)33-24-14-7-6-13-23(24)27(30)31/h3-15,19H,16-17H2,1-2H3/t19-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate?
benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate has a molecular weight of 448.48 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[3-(2-nitrophenoxy)phenyl]ethyl]-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 70159665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).