tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate

C18H26FN3O4 — CID 70650845

IUPACtert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCCN(c2c(F)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H26FN3O4/c1-5-21(17(23)26-18(2,3)4)13-8-7-11-20(12-13)16-14(19)9-6-10-15(16)22(24)25/h6,9-10,13H,5,7-8,11-12H2,1-4H3
InChIKeyCEGQEDMRPYSGFH-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate

tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate (PubChem CID 70650845) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
PubChem CID70650845
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Nametert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCCN(c2c(F)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H26FN3O4/c1-5-21(17(23)26-18(2,3)4)13-8-7-11-20(12-13)16-14(19)9-6-10-15(16)22(24)25/h6,9-10,13H,5,7-8,11-12H2,1-4H3
InChIKeyCEGQEDMRPYSGFH-UHFFFAOYSA-N
XLogP3.96
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.96
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 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
1-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 67045293
tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 143125201
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
tert-butyl N-[1-(2-aminoacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566208
tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate
CID 166058249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate (CID 70650845) is tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate is CCN(C(=O)OC(C)(C)C)C1CCCN(c2c(F)cccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate?
The InChIKey is CEGQEDMRPYSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-5-21(17(23)26-18(2,3)4)13-8-7-11-20(12-13)16-14(19)9-6-10-15(16)22(24)25/h6,9-10,13H,5,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate?
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate has a molecular weight of 367.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 70650845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).