tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate

C18H24F3N3O4 — CID 171791040

IUPACtert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
SMILESCOCC(c1ccnc(NC(=O)OC(C)(C)C)c1)C1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-14-7-10(5-6-22-14)12(9-27-4)11-8-13(18(19,20)21)23-15(11)25/h5-7,11-13H,8-9H2,1-4H3,(H,23,25)(H,22,24,26)/t11?,12?,13-/m0/s1
InChIKeyLUXRZSVQGPMPHM-BPCQOVAHSA-N
MW403.40 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 171791040) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID171791040
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
SMILESCOCC(c1ccnc(NC(=O)OC(C)(C)C)c1)C1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-14-7-10(5-6-22-14)12(9-27-4)11-8-13(18(19,20)21)23-15(11)25/h5-7,11-13H,8-9H2,1-4H3,(H,23,25)(H,22,24,26)/t11?,12?,13-/m0/s1
InChIKeyLUXRZSVQGPMPHM-BPCQOVAHSA-N
XLogP3.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate (CID 171791040) is tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate is COCC(c1ccnc(NC(=O)OC(C)(C)C)c1)C1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is LUXRZSVQGPMPHM-BPCQOVAHSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-14-7-10(5-6-22-14)12(9-27-4)11-8-13(18(19,20)21)23-15(11)25/h5-7,11-13H,8-9H2,1-4H3,(H,23,25)(H,22,24,26)/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171791040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).