[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate

C16H21N3O5 — CID 25356620

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2N)CC1
InChIInChI=1S/C16H21N3O5/c1-10-5-7-18(8-6-10)15(20)11(2)24-16(21)13-9-12(19(22)23)3-4-14(13)17/h3-4,9-11H,5-8,17H2,1-2H3/t11-/m0/s1
InChIKeyZUDWOAOYYSAZDZ-NSHDSACASA-N
MW335.36 g/mol
LogP1.98
Rot. Bonds4

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate (PubChem CID 25356620) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
PubChem CID25356620
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2N)CC1
InChIInChI=1S/C16H21N3O5/c1-10-5-7-18(8-6-10)15(20)11(2)24-16(21)13-9-12(19(22)23)3-4-14(13)17/h3-4,9-11H,5-8,17H2,1-2H3/t11-/m0/s1
InChIKeyZUDWOAOYYSAZDZ-NSHDSACASA-N
XLogP1.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 7500336
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 40954545
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate (CID 25356620) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate is CC1CCN(C(=O)[C@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2N)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The InChIKey is ZUDWOAOYYSAZDZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10-5-7-18(8-6-10)15(20)11(2)24-16(21)13-9-12(19(22)23)3-4-14(13)17/h3-4,9-11H,5-8,17H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 25356620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).