(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C18H20N2O4 — CID 120980151

IUPAC(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2nc3ccccc3o2)C[C@@H]1C1CC1
InChIInChI=1S/C18H20N2O4/c21-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-12(11-5-6-11)13(10-20)18(22)23/h1-4,11-13H,5-10H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyFWWMRBVBRAFKIF-OLZOCXBDSA-N
MW328.37 g/mol
LogP2.33
Rot. Bonds5

About (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120980151) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120980151
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2nc3ccccc3o2)C[C@@H]1C1CC1
InChIInChI=1S/C18H20N2O4/c21-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-12(11-5-6-11)13(10-20)18(22)23/h1-4,11-13H,5-10H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyFWWMRBVBRAFKIF-OLZOCXBDSA-N
XLogP2.33
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120980151) is (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CCc2nc3ccccc3o2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is FWWMRBVBRAFKIF-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-12(11-5-6-11)13(10-20)18(22)23/h1-4,11-13H,5-10H2,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).