tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate

C17H24N4O5 — CID 124907561

IUPACtert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C17H24N4O5/c1-17(2,3)26-16(23)20-8-4-5-11(10-20)19-14-7-6-12(21(24)25)9-13(14)15(18)22/h6-7,9,11,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t11-/m1/s1
InChIKeyCDWCWQXKSGOFPF-LLVKDONJSA-N
MW364.40 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate

tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate (PubChem CID 124907561) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
PubChem CID124907561
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C17H24N4O5/c1-17(2,3)26-16(23)20-8-4-5-11(10-20)19-14-7-6-12(21(24)25)9-13(14)15(18)22/h6-7,9,11,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t11-/m1/s1
InChIKeyCDWCWQXKSGOFPF-LLVKDONJSA-N
XLogP2.51
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.51
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'}

Analyze tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-cyclohexylpiperidin-3-yl)amino]-5-nitrobenzamide
CID 133296202
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
CID 133325741
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate (CID 124907561) is tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate?
The InChIKey is CDWCWQXKSGOFPF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-17(2,3)26-16(23)20-8-4-5-11(10-20)19-14-7-6-12(21(24)25)9-13(14)15(18)22/h6-7,9,11,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate?
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 124907561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).