ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate

C16H18ClF3N2O3 — CID 102318808

IUPACethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](c2ccc(Cl)nc2)C[C@H](C(F)(F)F)N1C(C)=O
InChIInChI=1S/C16H18ClF3N2O3/c1-3-25-15(24)7-12-11(10-4-5-14(17)21-8-10)6-13(16(18,19)20)22(12)9(2)23/h4-5,8,11-13H,3,6-7H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyGQVZKILOAVZVMX-RWMBFGLXSA-N
MW378.78 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate

ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate (PubChem CID 102318808) has the molecular formula C16H18ClF3N2O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate
PubChem CID102318808
Molecular FormulaC16H18ClF3N2O3
Molecular Weight378.78 g/mol
Exact Mass378.10
IUPAC Nameethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](c2ccc(Cl)nc2)C[C@H](C(F)(F)F)N1C(C)=O
InChIInChI=1S/C16H18ClF3N2O3/c1-3-25-15(24)7-12-11(10-4-5-14(17)21-8-10)6-13(16(18,19)20)22(12)9(2)23/h4-5,8,11-13H,3,6-7H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyGQVZKILOAVZVMX-RWMBFGLXSA-N
XLogP3.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate (CID 102318808) is ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate is CCOC(=O)C[C@H]1[C@H](c2ccc(Cl)nc2)C[C@H](C(F)(F)F)N1C(C)=O.
What is the InChIKey of ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The InChIKey is GQVZKILOAVZVMX-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3/c1-3-25-15(24)7-12-11(10-4-5-14(17)21-8-10)6-13(16(18,19)20)22(12)9(2)23/h4-5,8,11-13H,3,6-7H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate?
ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate has a molecular weight of 378.78 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 102318808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).