[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

C17H14Cl2N2O5 — CID 7486648

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H14Cl2N2O5/c1-10(12-4-2-3-5-14(12)18)20-16(22)9-26-17(23)13-8-11(21(24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyNYHYURZNMGPJMN-JTQLQIEISA-N
MW397.21 g/mol
LogP3.94
Rot. Bonds6

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 7486648) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID7486648
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H14Cl2N2O5/c1-10(12-4-2-3-5-14(12)18)20-16(22)9-26-17(23)13-8-11(21(24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyNYHYURZNMGPJMN-JTQLQIEISA-N
XLogP3.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.94
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

2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870817
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7844560
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522833
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 7486648) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is NYHYURZNMGPJMN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-10(12-4-2-3-5-14(12)18)20-16(22)9-26-17(23)13-8-11(21(24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7486648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).