tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate

C25H32F3NO5 — CID 169066843

IUPACtert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)[C@]2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H32F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13,21,30H,7,10-11,14H2,1-6H3/t21-,24-/m1/s1
InChIKeyALVSJLNHDHKEMQ-ZJSXRUAMSA-N
MW483.53 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate

tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 169066843) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
PubChem CID169066843
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Nametert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)[C@]2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H32F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13,21,30H,7,10-11,14H2,1-6H3/t21-,24-/m1/s1
InChIKeyALVSJLNHDHKEMQ-ZJSXRUAMSA-N
XLogP6.35
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate (CID 169066843) is tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)[C@]2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is ALVSJLNHDHKEMQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13,21,30H,7,10-11,14H2,1-6H3/t21-,24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169066843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).