tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate

C20H31FN2O3 — CID 123432515

IUPACtert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate
SMILESCC(NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1)C1C=CC(F)=CC1
InChIInChI=1S/C20H31FN2O3/c1-13(14-5-9-16(21)10-6-14)22-18(24)15-7-11-17(12-8-15)23-19(25)26-20(2,3)4/h5,9-10,13-15,17H,6-8,11-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyYPIGDPQJFPTBMH-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate (PubChem CID 123432515) has the molecular formula C20H31FN2O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate
PubChem CID123432515
Molecular FormulaC20H31FN2O3
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Nametert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate
SMILESCC(NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1)C1C=CC(F)=CC1
InChIInChI=1S/C20H31FN2O3/c1-13(14-5-9-16(21)10-6-14)22-18(24)15-7-11-17(12-8-15)23-19(25)26-20(2,3)4/h5,9-10,13-15,17H,6-8,11-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyYPIGDPQJFPTBMH-UHFFFAOYSA-N
XLogP4.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate (CID 123432515) is tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate is CC(NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1)C1C=CC(F)=CC1.
What is the InChIKey of tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate?
The InChIKey is YPIGDPQJFPTBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O3/c1-13(14-5-9-16(21)10-6-14)22-18(24)15-7-11-17(12-8-15)23-19(25)26-20(2,3)4/h5,9-10,13-15,17H,6-8,11-12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 366.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 123432515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).