tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate

C19H28F2N2O3 — CID 66703685

IUPACtert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1F)[C@@H](O)CN1CCCC1
InChIInChI=1S/C19H28F2N2O3/c1-19(2,3)26-18(25)22-16(17(24)12-23-8-4-5-9-23)10-13-6-7-14(20)11-15(13)21/h6-7,11,16-17,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyRGLJIPPVFPUTGQ-SJORKVTESA-N
MW370.44 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate (PubChem CID 66703685) has the molecular formula C19H28F2N2O3 and a molecular weight of 370.44 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate
PubChem CID66703685
Molecular FormulaC19H28F2N2O3
Molecular Weight370.44 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1F)[C@@H](O)CN1CCCC1
InChIInChI=1S/C19H28F2N2O3/c1-19(2,3)26-18(25)22-16(17(24)12-23-8-4-5-9-23)10-13-6-7-14(20)11-15(13)21/h6-7,11,16-17,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyRGLJIPPVFPUTGQ-SJORKVTESA-N
XLogP2.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate (CID 66703685) is tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1F)[C@@H](O)CN1CCCC1.
What is the InChIKey of tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate?
The InChIKey is RGLJIPPVFPUTGQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H28F2N2O3/c1-19(2,3)26-18(25)22-16(17(24)12-23-8-4-5-9-23)10-13-6-7-14(20)11-15(13)21/h6-7,11,16-17,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/t16-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate has a molecular weight of 370.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1-(2,4-difluorophenyl)-3-hydroxy-4-pyrrolidin-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 66703685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).