tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate

C14H21F2NO3 — CID 166486409

IUPACtert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C14H21F2NO3/c1-12(2,3)20-11(19)17(4-5-18)10-6-13(7-10)8-14(15,16)9-13/h5,10H,4,6-9H2,1-3H3
InChIKeyDKTCMYAHFYSJQC-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate

tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate (PubChem CID 166486409) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate
PubChem CID166486409
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Nametert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C14H21F2NO3/c1-12(2,3)20-11(19)17(4-5-18)10-6-13(7-10)8-14(15,16)9-13/h5,10H,4,6-9H2,1-3H3
InChIKeyDKTCMYAHFYSJQC-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 91152983
tert-butyl N-amino-N-[2-[cyclopentyl(2-oxoethyl)amino]-2-oxoacetyl]carbamate
CID 173049218
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N-(2-fluoroethyl)-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 87304052
tert-butyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-(3-oxopropyl)carbamate
CID 90205005
tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
CID 154432366
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl N-(3-fluoropropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 58365097
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
1-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclopropane-1-carboxylic acid
CID 84812701
tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
CID 167740963
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate (CID 166486409) is tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate is CC(C)(C)OC(=O)N(CC=O)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate?
The InChIKey is DKTCMYAHFYSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-12(2,3)20-11(19)17(4-5-18)10-6-13(7-10)8-14(15,16)9-13/h5,10H,4,6-9H2,1-3H3.
What are the key properties of tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate?
tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate has a molecular weight of 289.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 166486409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).