[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate

C22H25N3O5 — CID 7990377

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5/c1-15-6-7-17(14-20(15)25(28)29)22(27)30-16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHCHSXSGLZOZYHD-INIZCTEOSA-N
MW411.46 g/mol
LogP4.08
Rot. Bonds6

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 7990377) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID7990377
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5/c1-15-6-7-17(14-20(15)25(28)29)22(27)30-16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHCHSXSGLZOZYHD-INIZCTEOSA-N
XLogP4.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.08
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

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate (CID 7990377) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is HCHSXSGLZOZYHD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-6-7-17(14-20(15)25(28)29)22(27)30-16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 7990377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).