(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 120951448

IUPAC(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-4-16(2)7-10(18)17-5-8(11(19)20)9(6-17)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyGRJXDELETHOOHP-RKDXNWHRSA-N
MW296.29 g/mol
LogP1.05
Rot. Bonds5

About (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951448) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951448
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-4-16(2)7-10(18)17-5-8(11(19)20)9(6-17)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyGRJXDELETHOOHP-RKDXNWHRSA-N
XLogP1.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951448) is (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCN(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GRJXDELETHOOHP-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-4-16(2)7-10(18)17-5-8(11(19)20)9(6-17)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).