(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C22H30ClN3O4 — CID 67953455

IUPAC(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2cc(C(C)(C)CO)no2)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H30ClN3O4/c1-21(2,3)29-16-10-17(26(12-16)15-8-6-14(23)7-9-15)20(28)24-19-11-18(25-30-19)22(4,5)13-27/h6-9,11,16-17,27H,10,12-13H2,1-5H3,(H,24,28)/t16-,17+/m1/s1
InChIKeyMFEABNAUTUQQOY-SJORKVTESA-N
MW435.95 g/mol
LogP4.00
Rot. Bonds6

About (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 67953455) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID67953455
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2cc(C(C)(C)CO)no2)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H30ClN3O4/c1-21(2,3)29-16-10-17(26(12-16)15-8-6-14(23)7-9-15)20(28)24-19-11-18(25-30-19)22(4,5)13-27/h6-9,11,16-17,27H,10,12-13H2,1-5H3,(H,24,28)/t16-,17+/m1/s1
InChIKeyMFEABNAUTUQQOY-SJORKVTESA-N
XLogP4.00
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 67953455) is (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2cc(C(C)(C)CO)no2)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is MFEABNAUTUQQOY-SJORKVTESA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-21(2,3)29-16-10-17(26(12-16)15-8-6-14(23)7-9-15)20(28)24-19-11-18(25-30-19)22(4,5)13-27/h6-9,11,16-17,27H,10,12-13H2,1-5H3,(H,24,28)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).