tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate

C16H22F2N2O2 — CID 66961515

IUPACtert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeySPKZLOHIMLGWKB-LBPRGKRZSA-N
MW312.36 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 66961515) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID66961515
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeySPKZLOHIMLGWKB-LBPRGKRZSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 66961515) is tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SPKZLOHIMLGWKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 312.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66961515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).