[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C20H21FN2O7 — CID 8535836

IUPAC[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O7/c1-12(19(24)22(2)11-13-6-5-7-14(21)8-13)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-10,12H,11H2,1-4H3/t12-/m0/s1
InChIKeyPWCZLTVLWWNDAH-LBPRGKRZSA-N
MW420.39 g/mol
LogP2.95
Rot. Bonds8

About [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 8535836) has the molecular formula C20H21FN2O7 and a molecular weight of 420.39 g/mol. Its IUPAC name is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID8535836
Molecular FormulaC20H21FN2O7
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21FN2O7/c1-12(19(24)22(2)11-13-6-5-7-14(21)8-13)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-10,12H,11H2,1-4H3/t12-/m0/s1
InChIKeyPWCZLTVLWWNDAH-LBPRGKRZSA-N
XLogP2.95
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
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

(2R)-N-[(3-fluorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 8537713
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332952
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332951
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)propanamide
CID 8609346
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 7726336
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 8535836) is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is PWCZLTVLWWNDAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21FN2O7/c1-12(19(24)22(2)11-13-6-5-7-14(21)8-13)30-20(25)15-9-17(28-3)18(29-4)10-16(15)23(26)27/h5-10,12H,11H2,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 420.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 8535836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).