tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate

C24H30ClFN2O4 — CID 110146230

IUPACtert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClFN2O4/c1-24(2,3)32-23(30)27-18-13-20(31-19-8-6-5-7-17(19)25)22(29)21(18)28(4)14-15-9-11-16(26)12-10-15/h5-12,18,20-22,29H,13-14H2,1-4H3,(H,27,30)/t18-,20-,21+,22+/m1/s1
InChIKeyNLWRTKSWPKUZTH-YJMBLLCNSA-N
MW464.97 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate (PubChem CID 110146230) has the molecular formula C24H30ClFN2O4 and a molecular weight of 464.97 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate
PubChem CID110146230
Molecular FormulaC24H30ClFN2O4
Molecular Weight464.97 g/mol
Exact Mass464.19
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClFN2O4/c1-24(2,3)32-23(30)27-18-13-20(31-19-8-6-5-7-17(19)25)22(29)21(18)28(4)14-15-9-11-16(26)12-10-15/h5-12,18,20-22,29H,13-14H2,1-4H3,(H,27,30)/t18-,20-,21+,22+/m1/s1
InChIKeyNLWRTKSWPKUZTH-YJMBLLCNSA-N
XLogP4.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate (CID 110146230) is tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate is CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate?
The InChIKey is NLWRTKSWPKUZTH-YJMBLLCNSA-N. The full InChI is InChI=1S/C24H30ClFN2O4/c1-24(2,3)32-23(30)27-18-13-20(31-19-8-6-5-7-17(19)25)22(29)21(18)28(4)14-15-9-11-16(26)12-10-15/h5-12,18,20-22,29H,13-14H2,1-4H3,(H,27,30)/t18-,20-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate has a molecular weight of 464.97 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 110146230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).