[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C20H21FN2O7 — CID 7583173

IUPAC[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O7/c1-11(13-5-7-14(21)8-6-13)22-19(24)12(2)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-12H,1-4H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyMRHKLTAXWMVVLU-RYUDHWBXSA-N
MW420.39 g/mol
LogP3.17
Rot. Bonds8

About [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7583173) has the molecular formula C20H21FN2O7 and a molecular weight of 420.39 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7583173
Molecular FormulaC20H21FN2O7
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O7/c1-11(13-5-7-14(21)8-6-13)22-19(24)12(2)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-12H,1-4H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyMRHKLTAXWMVVLU-RYUDHWBXSA-N
XLogP3.17
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663691
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 7583173) is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is MRHKLTAXWMVVLU-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H21FN2O7/c1-11(13-5-7-14(21)8-6-13)22-19(24)12(2)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-12H,1-4H3,(H,22,24)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 420.39 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7583173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).