2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate

C16H23F3N2O4 — CID 95975206

IUPAC2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate
SMILESO=C(NCCC(=O)N1CCC[C@@H]1[C@H]1CCCCC1=O)OCC(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c17-16(18,19)10-25-15(24)20-8-7-14(23)21-9-3-5-12(21)11-4-1-2-6-13(11)22/h11-12H,1-10H2,(H,20,24)/t11-,12-/m1/s1
InChIKeyDCTPSNMRTUBKIT-VXGBXAGGSA-N
MW364.36 g/mol
LogP2.42
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate

2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate (PubChem CID 95975206) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate
PubChem CID95975206
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate
SMILESO=C(NCCC(=O)N1CCC[C@@H]1[C@H]1CCCCC1=O)OCC(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c17-16(18,19)10-25-15(24)20-8-7-14(23)21-9-3-5-12(21)11-4-1-2-6-13(11)22/h11-12H,1-10H2,(H,20,24)/t11-,12-/m1/s1
InChIKeyDCTPSNMRTUBKIT-VXGBXAGGSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate (CID 95975206) is 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate is O=C(NCCC(=O)N1CCC[C@@H]1[C@H]1CCCCC1=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate?
The InChIKey is DCTPSNMRTUBKIT-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c17-16(18,19)10-25-15(24)20-8-7-14(23)21-9-3-5-12(21)11-4-1-2-6-13(11)22/h11-12H,1-10H2,(H,20,24)/t11-,12-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate?
2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate has a molecular weight of 364.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate is sourced from PubChem (CID 95975206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).