(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H21F3N2O4S — CID 122003830

IUPAC(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOCC1
InChIInChI=1S/C14H21F3N2O4S/c1-24-13(2-4-23-5-3-13)8-18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,21)/t9-,10-/m1/s1
InChIKeyRZYBBWMKNAJYSR-NXEZZACHSA-N
MW370.39 g/mol
LogP1.80
Rot. Bonds4

About (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122003830) has the molecular formula C14H21F3N2O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122003830
Molecular FormulaC14H21F3N2O4S
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC Name(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOCC1
InChIInChI=1S/C14H21F3N2O4S/c1-24-13(2-4-23-5-3-13)8-18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,21)/t9-,10-/m1/s1
InChIKeyRZYBBWMKNAJYSR-NXEZZACHSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122003830) is (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOCC1.
What is the InChIKey of (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RZYBBWMKNAJYSR-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21F3N2O4S/c1-24-13(2-4-23-5-3-13)8-18-12(22)19-6-9(11(20)21)10(7-19)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).