[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C21H23ClN2O5 — CID 7866022

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-13(2)10-15-4-6-16(7-5-15)14(3)23-20(25)12-29-21(26)17-8-9-18(22)19(11-17)24(27)28/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyZUALHJOYNOPLQB-AWEZNQCLSA-N
MW418.88 g/mol
LogP4.48
Rot. Bonds8

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7866022) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID7866022
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-13(2)10-15-4-6-16(7-5-15)14(3)23-20(25)12-29-21(26)17-8-9-18(22)19(11-17)24(27)28/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyZUALHJOYNOPLQB-AWEZNQCLSA-N
XLogP4.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.48
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-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 7866022) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is ZUALHJOYNOPLQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13(2)10-15-4-6-16(7-5-15)14(3)23-20(25)12-29-21(26)17-8-9-18(22)19(11-17)24(27)28/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 418.88 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).