(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol

C22H32N2O3S — CID 133122745

IUPAC(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol
SMILESCN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C22H32N2O3S/c1-23(15-22-10-16-7-17(11-22)9-18(8-16)12-22)20-13-24(14-21(20)25)28(26,27)19-5-3-2-4-6-19/h2-6,16-18,20-21,25H,7-15H2,1H3/t16?,17?,18?,20-,21-,22?/m1/s1
InChIKeyFRUXCJLGZKDGEV-HXTOSXCISA-N
MW404.58 g/mol
LogP2.57
Rot. Bonds5

About (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol

(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol (PubChem CID 133122745) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol
PubChem CID133122745
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol
SMILESCN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C22H32N2O3S/c1-23(15-22-10-16-7-17(11-22)9-18(8-16)12-22)20-13-24(14-21(20)25)28(26,27)19-5-3-2-4-6-19/h2-6,16-18,20-21,25H,7-15H2,1H3/t16?,17?,18?,20-,21-,22?/m1/s1
InChIKeyFRUXCJLGZKDGEV-HXTOSXCISA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol (CID 133122745) is (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol is CN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol?
The InChIKey is FRUXCJLGZKDGEV-HXTOSXCISA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-23(15-22-10-16-7-17(11-22)9-18(8-16)12-22)20-13-24(14-21(20)25)28(26,27)19-5-3-2-4-6-19/h2-6,16-18,20-21,25H,7-15H2,1H3/t16?,17?,18?,20-,21-,22?/m1/s1.
What are the key properties of (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol?
(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol has a molecular weight of 404.58 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 133122745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).