(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid

C19H24N2O4 — CID 23652829

IUPAC(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C19H24N2O4/c1-2-3-7-13(12-17(22)23)19(24)21-11-6-9-15(21)18-20-14-8-4-5-10-16(14)25-18/h4-5,8,10,13,15H,2-3,6-7,9,11-12H2,1H3,(H,22,23)/t13-,15+/m1/s1
InChIKeyNRBPDHRILYXIDY-HIFRSBDPSA-N
MW344.41 g/mol
LogP3.77
Rot. Bonds7

About (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid

(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid (PubChem CID 23652829) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
PubChem CID23652829
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C19H24N2O4/c1-2-3-7-13(12-17(22)23)19(24)21-11-6-9-15(21)18-20-14-8-4-5-10-16(14)25-18/h4-5,8,10,13,15H,2-3,6-7,9,11-12H2,1H3,(H,22,23)/t13-,15+/m1/s1
InChIKeyNRBPDHRILYXIDY-HIFRSBDPSA-N
XLogP3.77
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The IUPAC name of (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid (CID 23652829) is (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid.
What is the SMILES notation for (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The canonical SMILES for (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid is CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1.
What is the InChIKey of (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The InChIKey is NRBPDHRILYXIDY-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-3-7-13(12-17(22)23)19(24)21-11-6-9-15(21)18-20-14-8-4-5-10-16(14)25-18/h4-5,8,10,13,15H,2-3,6-7,9,11-12H2,1H3,(H,22,23)/t13-,15+/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
(3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid has a molecular weight of 344.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid is sourced from PubChem (CID 23652829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).