[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C18H16ClFN2O5 — CID 7813631

IUPAC[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O5/c1-10(12-3-5-13(20)6-4-12)21-17(23)11(2)27-18(24)15-9-14(22(25)26)7-8-16(15)19/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyQKOCBSMUQHWAOR-GHMZBOCLSA-N
MW394.79 g/mol
LogP3.81
Rot. Bonds6

About [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 7813631) has the molecular formula C18H16ClFN2O5 and a molecular weight of 394.79 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID7813631
Molecular FormulaC18H16ClFN2O5
Molecular Weight394.79 g/mol
Exact Mass394.07
IUPAC Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O5/c1-10(12-3-5-13(20)6-4-12)21-17(23)11(2)27-18(24)15-9-14(22(25)26)7-8-16(15)19/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyQKOCBSMUQHWAOR-GHMZBOCLSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 2-chloro-4-nitrobenzoate
CID 16958687
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324679
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583173
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 7813631) is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is QKOCBSMUQHWAOR-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H16ClFN2O5/c1-10(12-3-5-13(20)6-4-12)21-17(23)11(2)27-18(24)15-9-14(22(25)26)7-8-16(15)19/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 394.79 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).