tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate

C25H33FN2O5 — CID 110146210

IUPACtert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33FN2O5/c1-25(2,3)33-24(30)27-20-14-21(32-19-8-6-7-17(26)13-19)23(29)22(20)28(4)15-16-9-11-18(31-5)12-10-16/h6-13,20-23,29H,14-15H2,1-5H3,(H,27,30)/t20-,21-,22+,23+/m1/s1
InChIKeyBMIKHKVZDGHUFO-LUKWVAJMSA-N
MW460.55 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate (PubChem CID 110146210) has the molecular formula C25H33FN2O5 and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate
PubChem CID110146210
Molecular FormulaC25H33FN2O5
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33FN2O5/c1-25(2,3)33-24(30)27-20-14-21(32-19-8-6-7-17(26)13-19)23(29)22(20)28(4)15-16-9-11-18(31-5)12-10-16/h6-13,20-23,29H,14-15H2,1-5H3,(H,27,30)/t20-,21-,22+,23+/m1/s1
InChIKeyBMIKHKVZDGHUFO-LUKWVAJMSA-N
XLogP3.74
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.74
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-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate (CID 110146210) is tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate is COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate?
The InChIKey is BMIKHKVZDGHUFO-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H33FN2O5/c1-25(2,3)33-24(30)27-20-14-21(32-19-8-6-7-17(26)13-19)23(29)22(20)28(4)15-16-9-11-18(31-5)12-10-16/h6-13,20-23,29H,14-15H2,1-5H3,(H,27,30)/t20-,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 3.74, 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-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate is sourced from PubChem (CID 110146210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).