methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C12H18F3NO6S — CID 66770846

IUPACmethyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC2CC2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO4S.C2HF3O2/c1-15-10(12)9-4-8(5-11-9)16(13,14)6-7-2-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6H2,1H3;(H,6,7)/t8-,9+;/m1./s1
InChIKeyVYTRWELJSNDOKE-RJUBDTSPSA-N
MW361.34 g/mol
LogP0.35
Rot. Bonds4

About methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66770846) has the molecular formula C12H18F3NO6S and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66770846
Molecular FormulaC12H18F3NO6S
Molecular Weight361.34 g/mol
Exact Mass361.08
IUPAC Namemethyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC2CC2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO4S.C2HF3O2/c1-15-10(12)9-4-8(5-11-9)16(13,14)6-7-2-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6H2,1H3;(H,6,7)/t8-,9+;/m1./s1
InChIKeyVYTRWELJSNDOKE-RJUBDTSPSA-N
XLogP0.35
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 66770846) is methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC2CC2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VYTRWELJSNDOKE-RJUBDTSPSA-N. The full InChI is InChI=1S/C10H17NO4S.C2HF3O2/c1-15-10(12)9-4-8(5-11-9)16(13,14)6-7-2-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6H2,1H3;(H,6,7)/t8-,9+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 361.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66770846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).