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

C17H21F3N2O4 — CID 122012075

IUPAC(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C17H21F3N2O4/c1-2-26-14(11-6-4-3-5-7-11)8-21-16(25)22-9-12(15(23)24)13(10-22)17(18,19)20/h3-7,12-14H,2,8-10H2,1H3,(H,21,25)(H,23,24)/t12-,13-,14?/m1/s1
InChIKeyFJNLEWHYGMZUFH-ZFXTZCCVSA-N
MW374.36 g/mol
LogP2.67
Rot. Bonds6

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

(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122012075) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122012075
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C17H21F3N2O4/c1-2-26-14(11-6-4-3-5-7-11)8-21-16(25)22-9-12(15(23)24)13(10-22)17(18,19)20/h3-7,12-14H,2,8-10H2,1H3,(H,21,25)(H,23,24)/t12-,13-,14?/m1/s1
InChIKeyFJNLEWHYGMZUFH-ZFXTZCCVSA-N
XLogP2.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.67
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-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122012075) is (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FJNLEWHYGMZUFH-ZFXTZCCVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-2-26-14(11-6-4-3-5-7-11)8-21-16(25)22-9-12(15(23)24)13(10-22)17(18,19)20/h3-7,12-14H,2,8-10H2,1H3,(H,21,25)(H,23,24)/t12-,13-,14?/m1/s1.
What are the key properties of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).