(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide

C18H22ClN3O3 — CID 67953263

IUPAC(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)15-9-16(25-21-15)20-17(24)14-8-13(23)10-22(14)12-6-4-11(19)5-7-12/h4-7,9,13-14,23H,8,10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeySPGILAFEXNOREU-KGLIPLIRSA-N
MW363.85 g/mol
LogP3.20
Rot. Bonds3

About (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 67953263) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID67953263
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)15-9-16(25-21-15)20-17(24)14-8-13(23)10-22(14)12-6-4-11(19)5-7-12/h4-7,9,13-14,23H,8,10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeySPGILAFEXNOREU-KGLIPLIRSA-N
XLogP3.20
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide (CID 67953263) is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1.
What is the InChIKey of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is SPGILAFEXNOREU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2,3)15-9-16(25-21-15)20-17(24)14-8-13(23)10-22(14)12-6-4-11(19)5-7-12/h4-7,9,13-14,23H,8,10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(4-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 67953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).