[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

C19H17ClN2O6 — CID 8527801

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NC1CC1
InChIInChI=1S/C19H17ClN2O6/c1-11(18(23)21-14-5-6-14)27-19(24)12-2-7-15(8-3-12)28-17-9-4-13(20)10-16(17)22(25)26/h2-4,7-11,14H,5-6H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyPTIPHMMAEAJSIQ-NSHDSACASA-N
MW404.81 g/mol
LogP3.86
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 8527801) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID8527801
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NC1CC1
InChIInChI=1S/C19H17ClN2O6/c1-11(18(23)21-14-5-6-14)27-19(24)12-2-7-15(8-3-12)28-17-9-4-13(20)10-16(17)22(25)26/h2-4,7-11,14H,5-6H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyPTIPHMMAEAJSIQ-NSHDSACASA-N
XLogP3.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42980265
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 4001598
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
CID 9292915
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7507003

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 8527801) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is C[C@H](OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is PTIPHMMAEAJSIQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-11(18(23)21-14-5-6-14)27-19(24)12-2-7-15(8-3-12)28-17-9-4-13(20)10-16(17)22(25)26/h2-4,7-11,14H,5-6H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 404.81 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 8527801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).