ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate

C18H24N4O6 — CID 55936203

IUPACethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O6/c1-3-28-18(25)21-9-7-14(8-10-21)20-16(23)12(2)19-17(24)13-5-4-6-15(11-13)22(26)27/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,24)(H,20,23)/t12-/m0/s1
InChIKeyYNMYJVQMIWJKCP-LBPRGKRZSA-N
MW392.41 g/mol
LogP1.45
Rot. Bonds6

About ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate (PubChem CID 55936203) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate
PubChem CID55936203
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Nameethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O6/c1-3-28-18(25)21-9-7-14(8-10-21)20-16(23)12(2)19-17(24)13-5-4-6-15(11-13)22(26)27/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,24)(H,20,23)/t12-/m0/s1
InChIKeyYNMYJVQMIWJKCP-LBPRGKRZSA-N
XLogP1.45
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
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

ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
3-nitro-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39146873
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate (CID 55936203) is ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is YNMYJVQMIWJKCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-3-28-18(25)21-9-7-14(8-10-21)20-16(23)12(2)19-17(24)13-5-4-6-15(11-13)22(26)27/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,24)(H,20,23)/t12-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55936203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).