(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid

C13H17F3N2O4S — CID 18632463

IUPAC(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC1(C(=O)SCC(C(=O)N2CCC[C@H]2C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(22)12(17)3-4-12)9(19)18-5-1-2-8(18)10(20)21/h7-8H,1-6,17H2,(H,20,21)/t7?,8-/m0/s1
InChIKeyCMXVUMVIPWTXRW-MQWKRIRWSA-N
MW354.35 g/mol
LogP0.99
Rot. Bonds5

About (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18632463) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18632463
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC1(C(=O)SCC(C(=O)N2CCC[C@H]2C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(22)12(17)3-4-12)9(19)18-5-1-2-8(18)10(20)21/h7-8H,1-6,17H2,(H,20,21)/t7?,8-/m0/s1
InChIKeyCMXVUMVIPWTXRW-MQWKRIRWSA-N
XLogP0.99
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CID 689016
1-(3-(Acetylthio)-2-methylpropanyl)-l-proline
CID 12763949
1-[(2r)-3-(Acetylsulfanyl)-2-methylpropanoyl]-l-proline
CID 689015
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 3085301
(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
CID 14181443
(2S)-1-[(2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15280524
(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15280525
1-(3-acetylthio-2-trifluoromethylpropanoyl)-4,4-difluoro-L-proline
CID 22807994
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid
CID 22813576
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 22813577
(2R,3R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 53883368
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoropyrrolidine-2-carboxylic acid
CID 53907151

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (CID 18632463) is (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is NC1(C(=O)SCC(C(=O)N2CCC[C@H]2C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CMXVUMVIPWTXRW-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(22)12(17)3-4-12)9(19)18-5-1-2-8(18)10(20)21/h7-8H,1-6,17H2,(H,20,21)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).