[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate

C18H16Cl2N2O5 — CID 7476731

IUPAC[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O5/c1-10(15-7-6-13(19)9-16(15)20)21-17(23)11(2)27-18(24)12-4-3-5-14(8-12)22(25)26/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyMMILPZJYKBESCJ-GHMZBOCLSA-N
MW411.24 g/mol
LogP4.32
Rot. Bonds6

About [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7476731) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7476731
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O5/c1-10(15-7-6-13(19)9-16(15)20)21-17(23)11(2)27-18(24)12-4-3-5-14(8-12)22(25)26/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyMMILPZJYKBESCJ-GHMZBOCLSA-N
XLogP4.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.32
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

[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865460
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822194
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931915
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7476731) is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate is C[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is MMILPZJYKBESCJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c1-10(15-7-6-13(19)9-16(15)20)21-17(23)11(2)27-18(24)12-4-3-5-14(8-12)22(25)26/h3-11H,1-2H3,(H,21,23)/t10-,11-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 411.24 g/mol, XLogP of 4.32, 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-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7476731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).