[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C25H29N3O5 — CID 31641305

IUPAC[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H29N3O5/c29-23(26-18-25(13-6-14-25)20-7-2-1-3-8-20)17-33-24(30)19-11-15-27(16-12-19)21-9-4-5-10-22(21)28(31)32/h1-5,7-10,19H,6,11-18H2,(H,26,29)
InChIKeyXKMKZMUJNYMITF-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.59
Rot. Bonds8

About [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 31641305) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID31641305
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H29N3O5/c29-23(26-18-25(13-6-14-25)20-7-2-1-3-8-20)17-33-24(30)19-11-15-27(16-12-19)21-9-4-5-10-22(21)28(31)32/h1-5,7-10,19H,6,11-18H2,(H,26,29)
InChIKeyXKMKZMUJNYMITF-UHFFFAOYSA-N
XLogP3.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 29313766
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 31641305) is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is XKMKZMUJNYMITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-23(26-18-25(13-6-14-25)20-7-2-1-3-8-20)17-33-24(30)19-11-15-27(16-12-19)21-9-4-5-10-22(21)28(31)32/h1-5,7-10,19H,6,11-18H2,(H,26,29).
What are the key properties of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 31641305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).