[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

C19H27N3O5 — CID 7649633

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C19H27N3O5/c1-4-14(3)20-18(23)12-27-19(24)16-11-15(22(25)26)5-6-17(16)21-9-7-13(2)8-10-21/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyFIXHMKZMOUOVHD-CQSZACIVSA-N
MW377.44 g/mol
LogP2.90
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 7649633) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID7649633
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C19H27N3O5/c1-4-14(3)20-18(23)12-27-19(24)16-11-15(22(25)26)5-6-17(16)21-9-7-13(2)8-10-21/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyFIXHMKZMOUOVHD-CQSZACIVSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 129376206

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (CID 7649633) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is CC[C@@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is FIXHMKZMOUOVHD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-4-14(3)20-18(23)12-27-19(24)16-11-15(22(25)26)5-6-17(16)21-9-7-13(2)8-10-21/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 377.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 7649633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).