tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate

C18H29F3N4O5 — CID 97252817

IUPACtert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
SMILESCOCCN(CCNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N4O5/c1-16(2,3)30-15(27)25(10-11-29-5)9-7-22-13(26)12-17(28,18(19,20)21)14-23-6-8-24(14)4/h6,8,28H,7,9-12H2,1-5H3,(H,22,26)/t17-/m1/s1
InChIKeyQJQLDNWSANFAIO-QGZVFWFLSA-N
MW438.45 g/mol
LogP1.56
Rot. Bonds9

About tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate

tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate (PubChem CID 97252817) has the molecular formula C18H29F3N4O5 and a molecular weight of 438.45 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
PubChem CID97252817
Molecular FormulaC18H29F3N4O5
Molecular Weight438.45 g/mol
Exact Mass438.21
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
SMILESCOCCN(CCNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N4O5/c1-16(2,3)30-15(27)25(10-11-29-5)9-7-22-13(26)12-17(28,18(19,20)21)14-23-6-8-24(14)4/h6,8,28H,7,9-12H2,1-5H3,(H,22,26)/t17-/m1/s1
InChIKeyQJQLDNWSANFAIO-QGZVFWFLSA-N
XLogP1.56
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate (CID 97252817) is tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate is COCCN(CCNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate?
The InChIKey is QJQLDNWSANFAIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H29F3N4O5/c1-16(2,3)30-15(27)25(10-11-29-5)9-7-22-13(26)12-17(28,18(19,20)21)14-23-6-8-24(14)4/h6,8,28H,7,9-12H2,1-5H3,(H,22,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate?
tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate has a molecular weight of 438.45 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 97252817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).