tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate

C21H29F3N2O5 — CID 97342405

IUPACtert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCOc1cc(C)ccc1OCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]1C(F)(F)F
InChIInChI=1S/C21H29F3N2O5/c1-13-6-8-15(16(10-13)29-5)30-12-18(27)26-11-14(7-9-17(26)21(22,23)24)25-19(28)31-20(2,3)4/h6,8,10,14,17H,7,9,11-12H2,1-5H3,(H,25,28)/t14-,17-/m0/s1
InChIKeyYPPYIYCHOYNYCW-YOEHRIQHSA-N
MW446.47 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 97342405) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID97342405
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCOc1cc(C)ccc1OCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]1C(F)(F)F
InChIInChI=1S/C21H29F3N2O5/c1-13-6-8-15(16(10-13)29-5)30-12-18(27)26-11-14(7-9-17(26)21(22,23)24)25-19(28)31-20(2,3)4/h6,8,10,14,17H,7,9,11-12H2,1-5H3,(H,25,28)/t14-,17-/m0/s1
InChIKeyYPPYIYCHOYNYCW-YOEHRIQHSA-N
XLogP3.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate (CID 97342405) is tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate is COc1cc(C)ccc1OCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is YPPYIYCHOYNYCW-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-13-6-8-15(16(10-13)29-5)30-12-18(27)26-11-14(7-9-17(26)21(22,23)24)25-19(28)31-20(2,3)4/h6,8,10,14,17H,7,9,11-12H2,1-5H3,(H,25,28)/t14-,17-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]-6-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 97342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).