(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one

C17H25N3O2 — CID 129335338

IUPAC(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1CCN1CC[C@@H](n2cnc3c2CCCC3)C1
InChIInChI=1S/C17H25N3O2/c21-17-13(7-10-22-17)5-8-19-9-6-14(11-19)20-12-18-15-3-1-2-4-16(15)20/h12-14H,1-11H2/t13-,14+/m0/s1
InChIKeyPAYXEBBOKIGVIZ-UONOGXRCSA-N
MW303.41 g/mol
LogP1.96
Rot. Bonds4

About (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one

(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one (PubChem CID 129335338) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one
PubChem CID129335338
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1CCN1CC[C@@H](n2cnc3c2CCCC3)C1
InChIInChI=1S/C17H25N3O2/c21-17-13(7-10-22-17)5-8-19-9-6-14(11-19)20-12-18-15-3-1-2-4-16(15)20/h12-14H,1-11H2/t13-,14+/m0/s1
InChIKeyPAYXEBBOKIGVIZ-UONOGXRCSA-N
XLogP1.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one (CID 129335338) is (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one is O=C1OCC[C@@H]1CCN1CC[C@@H](n2cnc3c2CCCC3)C1.
What is the InChIKey of (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one?
The InChIKey is PAYXEBBOKIGVIZ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17-13(7-10-22-17)5-8-19-9-6-14(11-19)20-12-18-15-3-1-2-4-16(15)20/h12-14H,1-11H2/t13-,14+/m0/s1.
What are the key properties of (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one?
(3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one has a molecular weight of 303.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3R)-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 129335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).