(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H23F3N2O3 — CID 122012416

IUPAC(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1C[C@@H](NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc21
InChIInChI=1S/C19H23F3N2O3/c1-10(2)13-7-16(12-6-4-3-5-11(12)13)23-18(27)24-8-14(17(25)26)15(9-24)19(20,21)22/h3-6,10,13-16H,7-9H2,1-2H3,(H,23,27)(H,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyKIBWPFIYSUCEFN-KLHDSHLOSA-N
MW384.40 g/mol
LogP3.78
Rot. Bonds3

About (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122012416) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122012416
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1C[C@@H](NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc21
InChIInChI=1S/C19H23F3N2O3/c1-10(2)13-7-16(12-6-4-3-5-11(12)13)23-18(27)24-8-14(17(25)26)15(9-24)19(20,21)22/h3-6,10,13-16H,7-9H2,1-2H3,(H,23,27)(H,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyKIBWPFIYSUCEFN-KLHDSHLOSA-N
XLogP3.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122012416) is (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)[C@H]1C[C@@H](NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc21.
What is the InChIKey of (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KIBWPFIYSUCEFN-KLHDSHLOSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-10(2)13-7-16(12-6-4-3-5-11(12)13)23-18(27)24-8-14(17(25)26)15(9-24)19(20,21)22/h3-6,10,13-16H,7-9H2,1-2H3,(H,23,27)(H,25,26)/t13-,14-,15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(1R,3R)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).