tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate

C25H35F3N2O5 — CID 134439254

IUPACtert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate
SMILESCOc1cccc([C@@](O)(C(=O)NC2(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C25H35F3N2O5/c1-22(2,3)35-21(32)30-14-9-17(10-15-30)8-11-23(12-13-23)29-20(31)24(33,25(26,27)28)18-6-5-7-19(16-18)34-4/h5-7,16-17,33H,8-15H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeyLPRWGPOEFZKBOU-XMMPIXPASA-N
MW500.56 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate (PubChem CID 134439254) has the molecular formula C25H35F3N2O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate
PubChem CID134439254
Molecular FormulaC25H35F3N2O5
Molecular Weight500.56 g/mol
Exact Mass500.25
IUPAC Nametert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate
SMILESCOc1cccc([C@@](O)(C(=O)NC2(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C25H35F3N2O5/c1-22(2,3)35-21(32)30-14-9-17(10-15-30)8-11-23(12-13-23)29-20(31)24(33,25(26,27)28)18-6-5-7-19(16-18)34-4/h5-7,16-17,33H,8-15H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeyLPRWGPOEFZKBOU-XMMPIXPASA-N
XLogP4.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide
CID 153291094
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
3-methyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 155250046
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate (CID 134439254) is tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate is COc1cccc([C@@](O)(C(=O)NC2(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate?
The InChIKey is LPRWGPOEFZKBOU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H35F3N2O5/c1-22(2,3)35-21(32)30-14-9-17(10-15-30)8-11-23(12-13-23)29-20(31)24(33,25(26,27)28)18-6-5-7-19(16-18)34-4/h5-7,16-17,33H,8-15H2,1-4H3,(H,29,31)/t24-/m1/s1.
What are the key properties of tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclopropyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134439254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).