(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol

C12H16N2O — CID 115023582

IUPAC(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2O/c15-12-6-13-5-11(12)14-7-9-3-1-2-4-10(9)8-14/h1-4,11-13,15H,5-8H2/t11-,12-/m0/s1
InChIKeyVNRVQEVSAYNFHD-RYUDHWBXSA-N
MW204.27 g/mol
LogP0.33
Rot. Bonds1

About (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol

(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol (PubChem CID 115023582) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol
PubChem CID115023582
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2O/c15-12-6-13-5-11(12)14-7-9-3-1-2-4-10(9)8-14/h1-4,11-13,15H,5-8H2/t11-,12-/m0/s1
InChIKeyVNRVQEVSAYNFHD-RYUDHWBXSA-N
XLogP0.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol (CID 115023582) is (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1N1Cc2ccccc2C1.
What is the InChIKey of (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol?
The InChIKey is VNRVQEVSAYNFHD-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-6-13-5-11(12)14-7-9-3-1-2-4-10(9)8-14/h1-4,11-13,15H,5-8H2/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol?
(3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol has a molecular weight of 204.27 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-dihydroisoindol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 115023582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).