(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol

C22H35NO3 — CID 6708353

IUPAC(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H35NO3/c1-15(20(26)17-7-5-16(12-24)6-8-17)19(25)11-23-14-22(4)10-18(23)9-21(2,3)13-22/h5-8,15,18-20,24-26H,9-14H2,1-4H3/t15-,18?,19+,20+,22?/m1/s1
InChIKeyASTBMTJDMMVVSI-PHNDWSHVSA-N
MW361.53 g/mol
LogP3.11
Rot. Bonds6

About (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol

(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol (PubChem CID 6708353) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol
PubChem CID6708353
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H35NO3/c1-15(20(26)17-7-5-16(12-24)6-8-17)19(25)11-23-14-22(4)10-18(23)9-21(2,3)13-22/h5-8,15,18-20,24-26H,9-14H2,1-4H3/t15-,18?,19+,20+,22?/m1/s1
InChIKeyASTBMTJDMMVVSI-PHNDWSHVSA-N
XLogP3.11
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol?
The IUPAC name of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol (CID 6708353) is (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol is C[C@@H]([C@H](O)c1ccc(CO)cc1)[C@@H](O)CN1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol?
The InChIKey is ASTBMTJDMMVVSI-PHNDWSHVSA-N. The full InChI is InChI=1S/C22H35NO3/c1-15(20(26)17-7-5-16(12-24)6-8-17)19(25)11-23-14-22(4)10-18(23)9-21(2,3)13-22/h5-8,15,18-20,24-26H,9-14H2,1-4H3/t15-,18?,19+,20+,22?/m1/s1.
What are the key properties of (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol?
(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol has a molecular weight of 361.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol is sourced from PubChem (CID 6708353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).