tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate

C20H30FN3O6 — CID 171637403

IUPACtert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOCCOc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H30FN3O6/c1-20(2,3)30-19(25)22-15-6-8-23(9-7-15)10-11-28-12-13-29-18-5-4-16(24(26)27)14-17(18)21/h4-5,14-15H,6-13H2,1-3H3,(H,22,25)
InChIKeyVKGCTTCNSWJCKT-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.12
Rot. Bonds9

About tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate (PubChem CID 171637403) has the molecular formula C20H30FN3O6 and a molecular weight of 427.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
PubChem CID171637403
Molecular FormulaC20H30FN3O6
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOCCOc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H30FN3O6/c1-20(2,3)30-19(25)22-15-6-8-23(9-7-15)10-11-28-12-13-29-18-5-4-16(24(26)27)14-17(18)21/h4-5,14-15H,6-13H2,1-3H3,(H,22,25)
InChIKeyVKGCTTCNSWJCKT-UHFFFAOYSA-N
XLogP3.12
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-[2-(2-prop-2-ynoxyethoxy)ethyl]piperidin-4-yl]carbamate
CID 177054515
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
CID 171109323
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid
CID 175192025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate (CID 171637403) is tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCOCCOc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate?
The InChIKey is VKGCTTCNSWJCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O6/c1-20(2,3)30-19(25)22-15-6-8-23(9-7-15)10-11-28-12-13-29-18-5-4-16(24(26)27)14-17(18)21/h4-5,14-15H,6-13H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate has a molecular weight of 427.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171637403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).