methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate

C14H13ClF3N3O2 — CID 146423121

IUPACmethyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)C1
InChIInChI=1S/C14H13ClF3N3O2/c1-23-12(22)4-8-2-3-21(7-8)11-5-10(14(16,17)18)9(6-19)13(15)20-11/h5,8H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyVIBAPYSOBQYIOW-MRVPVSSYSA-N
MW347.72 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate

methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 146423121) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
PubChem CID146423121
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Namemethyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)C1
InChIInChI=1S/C14H13ClF3N3O2/c1-23-12(22)4-8-2-3-21(7-8)11-5-10(14(16,17)18)9(6-19)13(15)20-11/h5,8H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyVIBAPYSOBQYIOW-MRVPVSSYSA-N
XLogP3.01
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 146423121) is methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)C1.
What is the InChIKey of methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate?
The InChIKey is VIBAPYSOBQYIOW-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-23-12(22)4-8-2-3-21(7-8)11-5-10(14(16,17)18)9(6-19)13(15)20-11/h5,8H,2-4,7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 347.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 146423121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).