(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol

C20H23NO4S — CID 66917412

IUPAC(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OC(CN1CC[C@@H](O)C1)CC2
InChIInChI=1S/C20H23NO4S/c22-16-10-11-21(13-16)14-17-8-6-15-7-9-19(12-20(15)25-17)26(23,24)18-4-2-1-3-5-18/h1-5,7,9,12,16-17,22H,6,8,10-11,13-14H2/t16-,17?/m1/s1
InChIKeyFXJZTCDVNQNBSU-TZHYSIJRSA-N
MW373.47 g/mol
LogP2.28
Rot. Bonds4

About (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 66917412) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID66917412
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OC(CN1CC[C@@H](O)C1)CC2
InChIInChI=1S/C20H23NO4S/c22-16-10-11-21(13-16)14-17-8-6-15-7-9-19(12-20(15)25-17)26(23,24)18-4-2-1-3-5-18/h1-5,7,9,12,16-17,22H,6,8,10-11,13-14H2/t16-,17?/m1/s1
InChIKeyFXJZTCDVNQNBSU-TZHYSIJRSA-N
XLogP2.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol (CID 66917412) is (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol is O=S(=O)(c1ccccc1)c1ccc2c(c1)OC(CN1CC[C@@H](O)C1)CC2.
What is the InChIKey of (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is FXJZTCDVNQNBSU-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-16-10-11-21(13-16)14-17-8-6-15-7-9-19(12-20(15)25-17)26(23,24)18-4-2-1-3-5-18/h1-5,7,9,12,16-17,22H,6,8,10-11,13-14H2/t16-,17?/m1/s1.
What are the key properties of (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 373.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66917412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).