[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate

C21H20N2O5 — CID 7774500

IUPAC[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(N[C@@H](CCOC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O5/c1-15-7-9-17(10-8-15)22-18(16-5-3-2-4-6-16)13-14-27-21(24)19-11-12-20(28-19)23(25)26/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1
InChIKeyJIDSTNVLAUGPMF-SFHVURJKSA-N
MW380.40 g/mol
LogP4.90
Rot. Bonds8

About [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate

[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate (PubChem CID 7774500) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate
PubChem CID7774500
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(N[C@@H](CCOC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O5/c1-15-7-9-17(10-8-15)22-18(16-5-3-2-4-6-16)13-14-27-21(24)19-11-12-20(28-19)23(25)26/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1
InChIKeyJIDSTNVLAUGPMF-SFHVURJKSA-N
XLogP4.90
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.90
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

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619780
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate (CID 7774500) is [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate is Cc1ccc(N[C@@H](CCOC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1.
What is the InChIKey of [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate?
The InChIKey is JIDSTNVLAUGPMF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-15-7-9-17(10-8-15)22-18(16-5-3-2-4-6-16)13-14-27-21(24)19-11-12-20(28-19)23(25)26/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate?
[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 7774500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).