[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate

C21H22ClN3O6 — CID 32975939

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H22ClN3O6/c1-14(20(26)23-19-7-6-17(25(28)29)12-18(19)22)31-21(27)16-4-2-15(3-5-16)13-24-8-10-30-11-9-24/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyIPGMRNFDBNHGFM-AWEZNQCLSA-N
MW447.88 g/mol
LogP3.26
Rot. Bonds7

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 32975939) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
PubChem CID32975939
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H22ClN3O6/c1-14(20(26)23-19-7-6-17(25(28)29)12-18(19)22)31-21(27)16-4-2-15(3-5-16)13-24-8-10-30-11-9-24/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyIPGMRNFDBNHGFM-AWEZNQCLSA-N
XLogP3.26
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.26
H-Bond Donors ≤ 51
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)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768866
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769098
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
N-(2-chloro-5-nitrophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 38104970
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16958607

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate (CID 32975939) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate is C[C@H](OC(=O)c1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is IPGMRNFDBNHGFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-14(20(26)23-19-7-6-17(25(28)29)12-18(19)22)31-21(27)16-4-2-15(3-5-16)13-24-8-10-30-11-9-24/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 447.88 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 32975939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).