tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate

C15H25F2NO2 — CID 171400789

IUPACtert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate
SMILESC=CCCCN(CC1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO2/c1-5-6-7-8-18(13(19)20-14(2,3)4)11-12-9-15(16,17)10-12/h5,12H,1,6-11H2,2-4H3
InChIKeyCHZXVWHHELZHHK-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate

tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate (PubChem CID 171400789) has the molecular formula C15H25F2NO2 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate
PubChem CID171400789
Molecular FormulaC15H25F2NO2
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nametert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate
SMILESC=CCCCN(CC1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO2/c1-5-6-7-8-18(13(19)20-14(2,3)4)11-12-9-15(16,17)10-12/h5,12H,1,6-11H2,2-4H3
InChIKeyCHZXVWHHELZHHK-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate
CID 118222042
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508
tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
CID 139906636
tert-butyl N-(3-hept-6-enoxycyclobutyl)-N-methylcarbamate
CID 178156081
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
CID 130191685
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate?
The IUPAC name of tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate (CID 171400789) is tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate?
The canonical SMILES for tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate is C=CCCCN(CC1CC(F)(F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate?
The InChIKey is CHZXVWHHELZHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO2/c1-5-6-7-8-18(13(19)20-14(2,3)4)11-12-9-15(16,17)10-12/h5,12H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate?
tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate has a molecular weight of 289.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate is sourced from PubChem (CID 171400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).