(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide

C17H19ClFN3O2 — CID 95163365

IUPAC(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2Cc2c(F)cccc2Cl)oc1C
InChIInChI=1S/C17H19ClFN3O2/c1-10-11(2)24-16(20-10)21-17(23)22-8-4-5-12(22)9-13-14(18)6-3-7-15(13)19/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyUNBUYMRWQVZTGH-LBPRGKRZSA-N
MW351.81 g/mol
LogP4.32
Rot. Bonds3

About (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide

(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 95163365) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID95163365
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2Cc2c(F)cccc2Cl)oc1C
InChIInChI=1S/C17H19ClFN3O2/c1-10-11(2)24-16(20-10)21-17(23)22-8-4-5-12(22)9-13-14(18)6-3-7-15(13)19/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyUNBUYMRWQVZTGH-LBPRGKRZSA-N
XLogP4.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide (CID 95163365) is (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide is Cc1nc(NC(=O)N2CCC[C@H]2Cc2c(F)cccc2Cl)oc1C.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is UNBUYMRWQVZTGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-10-11(2)24-16(20-10)21-17(23)22-8-4-5-12(22)9-13-14(18)6-3-7-15(13)19/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 351.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95163365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).