(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

C10H14F3NO4S — CID 54204753

IUPAC(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4S/c1-18-5-2-7(9(16)17)14(3-5)8(15)6(4-19)10(11,12)13/h5-7,19H,2-4H2,1H3,(H,16,17)/t5-,6?,7-/m0/s1
InChIKeyPRSJMFCBDPYKAK-LOJRBXKRSA-N
MW301.29 g/mol
LogP0.80
Rot. Bonds4

About (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54204753) has the molecular formula C10H14F3NO4S and a molecular weight of 301.29 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54204753
Molecular FormulaC10H14F3NO4S
Molecular Weight301.29 g/mol
Exact Mass301.06
IUPAC Name(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4S/c1-18-5-2-7(9(16)17)14(3-5)8(15)6(4-19)10(11,12)13/h5-7,19H,2-4H2,1H3,(H,16,17)/t5-,6?,7-/m0/s1
InChIKeyPRSJMFCBDPYKAK-LOJRBXKRSA-N
XLogP0.80
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159404
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 61170397
1-[(2S)-2-aminopentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107569128
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115923907
1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61159250
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
1-(3-cyclobutylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534374
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 54204753) is (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PRSJMFCBDPYKAK-LOJRBXKRSA-N. The full InChI is InChI=1S/C10H14F3NO4S/c1-18-5-2-7(9(16)17)14(3-5)8(15)6(4-19)10(11,12)13/h5-7,19H,2-4H2,1H3,(H,16,17)/t5-,6?,7-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).