tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

C18H24FN3O4 — CID 166104055

IUPACtert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NNC(=O)c2ccccc2F)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22-10-6-7-12(11-22)15(23)20-21-16(24)13-8-4-5-9-14(13)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyHKTWITRIDJAFLW-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 166104055) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID166104055
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NNC(=O)c2ccccc2F)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22-10-6-7-12(11-22)15(23)20-21-16(24)13-8-4-5-9-14(13)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyHKTWITRIDJAFLW-UHFFFAOYSA-N
XLogP2.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24515671
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
ethyl 3-[[(2-hydroxybenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 43057131
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
CID 67193895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (CID 166104055) is tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NNC(=O)c2ccccc2F)C1.
What is the InChIKey of tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HKTWITRIDJAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22-10-6-7-12(11-22)15(23)20-21-16(24)13-8-4-5-9-14(13)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 166104055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).