(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

C22H31F3N2O3 — CID 69144866

IUPAC(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)CC2CCOC2)CCN1C(=O)O
InChIInChI=1S/C22H31F3N2O3/c1-21(2,3)19-18(8-10-27(19)20(28)29)26(12-15-9-11-30-14-15)13-16-6-4-5-7-17(16)22(23,24)25/h4-7,15,18-19H,8-14H2,1-3H3,(H,28,29)/t15?,18-,19?/m0/s1
InChIKeyLCDKJHNUVZMUKU-OBONGRFPSA-N
MW428.50 g/mol
LogP4.71
Rot. Bonds5

About (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 69144866) has the molecular formula C22H31F3N2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID69144866
Molecular FormulaC22H31F3N2O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)CC2CCOC2)CCN1C(=O)O
InChIInChI=1S/C22H31F3N2O3/c1-21(2,3)19-18(8-10-27(19)20(28)29)26(12-15-9-11-30-14-15)13-16-6-4-5-7-17(16)22(23,24)25/h4-7,15,18-19H,8-14H2,1-3H3,(H,28,29)/t15?,18-,19?/m0/s1
InChIKeyLCDKJHNUVZMUKU-OBONGRFPSA-N
XLogP4.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (CID 69144866) is (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)CC2CCOC2)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is LCDKJHNUVZMUKU-OBONGRFPSA-N. The full InChI is InChI=1S/C22H31F3N2O3/c1-21(2,3)19-18(8-10-27(19)20(28)29)26(12-15-9-11-30-14-15)13-16-6-4-5-7-17(16)22(23,24)25/h4-7,15,18-19H,8-14H2,1-3H3,(H,28,29)/t15?,18-,19?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[oxolan-3-ylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69144866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).