(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H18F3N3O3 — CID 120950056

IUPAC(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-6-17(5-8(9)11(16)20)7-10(19)18-1-3-21-4-2-18/h8-9H,1-7H2,(H2,16,20)/t8-,9-/m1/s1
InChIKeyHMPPXAZFYKYYPM-RKDXNWHRSA-N
MW309.29 g/mol
LogP-0.56
Rot. Bonds3

About (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120950056) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120950056
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-6-17(5-8(9)11(16)20)7-10(19)18-1-3-21-4-2-18/h8-9H,1-7H2,(H2,16,20)/t8-,9-/m1/s1
InChIKeyHMPPXAZFYKYYPM-RKDXNWHRSA-N
XLogP-0.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120950056) is (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is HMPPXAZFYKYYPM-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)9-6-17(5-8(9)11(16)20)7-10(19)18-1-3-21-4-2-18/h8-9H,1-7H2,(H2,16,20)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 309.29 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).