tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate

C16H24F2N2O2 — CID 146550252

IUPACtert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate
SMILESCC1C(F)=CC(F)=C[C@@H]1C1CNCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-9-11(5-10(17)6-13(9)18)12-7-19-8-14(12)20-15(21)22-16(2,3)4/h5-6,9,11-12,14,19H,7-8H2,1-4H3,(H,20,21)/t9?,11-,12?,14?/m0/s1
InChIKeyWNYPUAITKOILDK-VETZCLCCSA-N
MW314.38 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 146550252) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate
PubChem CID146550252
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nametert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate
SMILESCC1C(F)=CC(F)=C[C@@H]1C1CNCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-9-11(5-10(17)6-13(9)18)12-7-19-8-14(12)20-15(21)22-16(2,3)4/h5-6,9,11-12,14,19H,7-8H2,1-4H3,(H,20,21)/t9?,11-,12?,14?/m0/s1
InChIKeyWNYPUAITKOILDK-VETZCLCCSA-N
XLogP3.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate (CID 146550252) is tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate is CC1C(F)=CC(F)=C[C@@H]1C1CNCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is WNYPUAITKOILDK-VETZCLCCSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-9-11(5-10(17)6-13(9)18)12-7-19-8-14(12)20-15(21)22-16(2,3)4/h5-6,9,11-12,14,19H,7-8H2,1-4H3,(H,20,21)/t9?,11-,12?,14?/m0/s1.
What are the key properties of tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146550252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).