tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate

C13H21F2NO3 — CID 147190474

IUPACtert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C13H21F2NO3/c1-8(5-10(17)19-12(2,3)4)11(18)16-9-6-13(14,15)7-9/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyCBIMTMMXSKIVSU-QMMMGPOBSA-N
MW277.31 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate

tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate (PubChem CID 147190474) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate
PubChem CID147190474
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nametert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C13H21F2NO3/c1-8(5-10(17)19-12(2,3)4)11(18)16-9-6-13(14,15)7-9/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyCBIMTMMXSKIVSU-QMMMGPOBSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
Tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
CID 147406403
tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
CID 149145230
tert-butyl (3S)-3-methyl-4-oxo-4-(3,3,3-trifluoropropylamino)butanoate
CID 149507288
tert-butyl (3S)-4-(2-fluoroethylamino)-3-methyl-4-oxobutanoate
CID 149595908
tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
CID 152951255
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
CID 152951256
Tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
CID 152951257
Tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
CID 159536820
Ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate
CID 104854935
Tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
CID 106706909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate (CID 147190474) is tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate is C[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CC(F)(F)C1.
What is the InChIKey of tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate?
The InChIKey is CBIMTMMXSKIVSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-8(5-10(17)19-12(2,3)4)11(18)16-9-6-13(14,15)7-9/h8-9H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate?
tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate has a molecular weight of 277.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 147190474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).