tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate

C21H28F4N2O4 — CID 86883194

IUPACtert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)CCCC1
InChIInChI=1S/C21H28F4N2O4/c1-19(2,3)31-18(29)27-20(9-4-5-10-20)17(28)26-15-8-6-7-14(11-15)12-30-13-21(24,25)16(22)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOFFFPVHBPKPNTR-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate

tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate (PubChem CID 86883194) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate
PubChem CID86883194
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)CCCC1
InChIInChI=1S/C21H28F4N2O4/c1-19(2,3)31-18(29)27-20(9-4-5-10-20)17(28)26-15-8-6-7-14(11-15)12-30-13-21(24,25)16(22)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOFFFPVHBPKPNTR-UHFFFAOYSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118828
3-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 86877132
(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120925437
2-(furan-2-yl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 86962608
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
4-(hydroxymethyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]piperidine-1-carboxamide
CID 51118830
1-(2-hydroxy-1-phenylethyl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 87003591
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 86904726
1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 55770303
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 86960333
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate (CID 86883194) is tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)CCCC1.
What is the InChIKey of tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is OFFFPVHBPKPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N2O4/c1-19(2,3)31-18(29)27-20(9-4-5-10-20)17(28)26-15-8-6-7-14(11-15)12-30-13-21(24,25)16(22)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 448.46 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 86883194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).