tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C14H22F2N2O3 — CID 178127211

IUPACtert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC=C[C@@H]1CC(F)(F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O3/c1-6-10-7-14(15,16)8-18(10)11(19)9(2)17-12(20)21-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,17,20)/t9-,10-/m1/s1
InChIKeyUBTIJSPQVYWSMV-NXEZZACHSA-N
MW304.34 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178127211) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178127211
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC=C[C@@H]1CC(F)(F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O3/c1-6-10-7-14(15,16)8-18(10)11(19)9(2)17-12(20)21-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,17,20)/t9-,10-/m1/s1
InChIKeyUBTIJSPQVYWSMV-NXEZZACHSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178127211) is tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C=C[C@@H]1CC(F)(F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is UBTIJSPQVYWSMV-NXEZZACHSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-6-10-7-14(15,16)8-18(10)11(19)9(2)17-12(20)21-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3,(H,17,20)/t9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).