tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate

C24H31F2N3O4 — CID 110158583

IUPACtert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31F2N3O4/c1-24(2,3)33-23(31)28-18-14-20(32-19-9-8-15(25)13-17(19)26)22(30)21(18)29(4)12-10-16-7-5-6-11-27-16/h5-9,11,13,18,20-22,30H,10,12,14H2,1-4H3,(H,28,31)/t18-,20-,21+,22+/m1/s1
InChIKeyBQCUCORAMIBOEO-YJMBLLCNSA-N
MW463.53 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate (PubChem CID 110158583) has the molecular formula C24H31F2N3O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
PubChem CID110158583
Molecular FormulaC24H31F2N3O4
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31F2N3O4/c1-24(2,3)33-23(31)28-18-14-20(32-19-9-8-15(25)13-17(19)26)22(30)21(18)29(4)12-10-16-7-5-6-11-27-16/h5-9,11,13,18,20-22,30H,10,12,14H2,1-4H3,(H,28,31)/t18-,20-,21+,22+/m1/s1
InChIKeyBQCUCORAMIBOEO-YJMBLLCNSA-N
XLogP3.31
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate (CID 110158583) is tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate is CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The InChIKey is BQCUCORAMIBOEO-YJMBLLCNSA-N. The full InChI is InChI=1S/C24H31F2N3O4/c1-24(2,3)33-23(31)28-18-14-20(32-19-9-8-15(25)13-17(19)26)22(30)21(18)29(4)12-10-16-7-5-6-11-27-16/h5-9,11,13,18,20-22,30H,10,12,14H2,1-4H3,(H,28,31)/t18-,20-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 110158583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).