(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C12H21F3N2O — CID 171409031

IUPAC(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(C)C
InChIInChI=1S/C12H21F3N2O/c1-4-9-5-17(6-10(9)8(2)3)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t9-,10-/m1/s1
InChIKeySUYRLSHZPFKIOL-NXEZZACHSA-N
MW266.31 g/mol
LogP2.87
Rot. Bonds3

About (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 171409031) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID171409031
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(C)C
InChIInChI=1S/C12H21F3N2O/c1-4-9-5-17(6-10(9)8(2)3)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t9-,10-/m1/s1
InChIKeySUYRLSHZPFKIOL-NXEZZACHSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 171409031) is (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(C)C.
What is the InChIKey of (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is SUYRLSHZPFKIOL-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-4-9-5-17(6-10(9)8(2)3)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 266.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 171409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).