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

C18H21F3N2O3 — CID 122007150

IUPAC(3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-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)c2ccccc21
InChIInChI=1S/C18H21F3N2O3/c1-17(2)7-14(10-5-3-4-6-12(10)17)22-16(26)23-8-11(15(24)25)13(9-23)18(19,20)21/h3-6,11,13-14H,7-9H2,1-2H3,(H,22,26)(H,24,25)/t11-,13-,14?/m1/s1
InChIKeyXBBMSGZPAHNENY-AYBZEELNSA-N
MW370.37 g/mol
LogP3.31
Rot. Bonds2

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

(3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122007150) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122007150
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-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)c2ccccc21
InChIInChI=1S/C18H21F3N2O3/c1-17(2)7-14(10-5-3-4-6-12(10)17)22-16(26)23-8-11(15(24)25)13(9-23)18(19,20)21/h3-6,11,13-14H,7-9H2,1-2H3,(H,22,26)(H,24,25)/t11-,13-,14?/m1/s1
InChIKeyXBBMSGZPAHNENY-AYBZEELNSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122007150) is (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-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)c2ccccc21.
What is the InChIKey of (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBBMSGZPAHNENY-AYBZEELNSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(2)7-14(10-5-3-4-6-12(10)17)22-16(26)23-8-11(15(24)25)13(9-23)18(19,20)21/h3-6,11,13-14H,7-9H2,1-2H3,(H,22,26)(H,24,25)/t11-,13-,14?/m1/s1.
What are the key properties of (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).