(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H15F3N2O4 — CID 120949475

IUPAC(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)10-6-20(5-9(10)14(19)22)13(21)4-8-1-2-11-12(3-8)24-7-23-11/h1-3,9-10H,4-7H2,(H2,19,22)/t9-,10-/m1/s1
InChIKeyMOFRNDWRADSBTG-NXEZZACHSA-N
MW344.29 g/mol
LogP1.08
Rot. Bonds3

About (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949475) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949475
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)10-6-20(5-9(10)14(19)22)13(21)4-8-1-2-11-12(3-8)24-7-23-11/h1-3,9-10H,4-7H2,(H2,19,22)/t9-,10-/m1/s1
InChIKeyMOFRNDWRADSBTG-NXEZZACHSA-N
XLogP1.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.08
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-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949475) is (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is MOFRNDWRADSBTG-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c16-15(17,18)10-6-20(5-9(10)14(19)22)13(21)4-8-1-2-11-12(3-8)24-7-23-11/h1-3,9-10H,4-7H2,(H2,19,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 344.29 g/mol, XLogP of 1.08, 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-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).