tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate

C18H24FN3O5 — CID 170749381

IUPACtert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H24FN3O5/c1-18(2,3)27-17(24)21-9-7-12(8-10-21)16(23)20(4)15-6-5-13(22(25)26)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3
InChIKeyRUEVNNBEORQAKV-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 170749381) has the molecular formula C18H24FN3O5 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID170749381
Molecular FormulaC18H24FN3O5
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H24FN3O5/c1-18(2,3)27-17(24)21-9-7-12(8-10-21)16(23)20(4)15-6-5-13(22(25)26)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3
InChIKeyRUEVNNBEORQAKV-UHFFFAOYSA-N
XLogP3.34
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
CID 140860823
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate (CID 170749381) is tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate is CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is RUEVNNBEORQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5/c1-18(2,3)27-17(24)21-9-7-12(8-10-21)16(23)20(4)15-6-5-13(22(25)26)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 170749381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).