(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H21F3N2O4 — CID 122007806

IUPAC(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCO1
InChIInChI=1S/C14H21F3N2O4/c1-13(2)5-8(3-4-23-13)18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,22)(H,20,21)/t8?,9-,10-/m1/s1
InChIKeyNSUHDJKKOSZFAE-VXRWAFEHSA-N
MW338.33 g/mol
LogP1.85
Rot. Bonds2

About (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122007806) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122007806
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCO1
InChIInChI=1S/C14H21F3N2O4/c1-13(2)5-8(3-4-23-13)18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,22)(H,20,21)/t8?,9-,10-/m1/s1
InChIKeyNSUHDJKKOSZFAE-VXRWAFEHSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122007806) is (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1(C)CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCO1.
What is the InChIKey of (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NSUHDJKKOSZFAE-VXRWAFEHSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-13(2)5-8(3-4-23-13)18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,22)(H,20,21)/t8?,9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).