(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C19H23N3O4 — CID 124689347

IUPAC(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C19H23N3O4/c1-19(17(24)25)8-11-22(12-19)16(23)13-6-9-21(10-7-13)18-20-14-4-2-3-5-15(14)26-18/h2-5,13H,6-12H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyOSRRRTCAKQWDTA-LJQANCHMSA-N
MW357.41 g/mol
LogP2.37
Rot. Bonds3

About (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124689347) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124689347
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C19H23N3O4/c1-19(17(24)25)8-11-22(12-19)16(23)13-6-9-21(10-7-13)18-20-14-4-2-3-5-15(14)26-18/h2-5,13H,6-12H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyOSRRRTCAKQWDTA-LJQANCHMSA-N
XLogP2.37
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124689347) is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OSRRRTCAKQWDTA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(17(24)25)8-11-22(12-19)16(23)13-6-9-21(10-7-13)18-20-14-4-2-3-5-15(14)26-18/h2-5,13H,6-12H2,1H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124689347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).