tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate

C15H20F2N2O2 — CID 123677655

IUPACtert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-10(13)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,19,20)/t10-,13+/m0/s1
InChIKeyZICIJJUKVMNREJ-GXFFZTMASA-N
MW298.33 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 123677655) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID123677655
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Nametert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-10(13)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,19,20)/t10-,13+/m0/s1
InChIKeyZICIJJUKVMNREJ-GXFFZTMASA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl N-[(3R,4R)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]carbamate
CID 129493172
tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
CID 121199439
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 123677655) is tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZICIJJUKVMNREJ-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-10(13)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,19,20)/t10-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 298.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123677655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).