(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol

C22H36N2O3 — CID 75536203

IUPAC(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
SMILESCC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CC3)CC3CC3)O2)no1
InChIInChI=1S/C22H36N2O3/c1-22(2,3)21-11-17(23-27-21)10-18-8-9-19(25)20(26-18)14-24(12-15-4-5-15)13-16-6-7-16/h11,15-16,18-20,25H,4-10,12-14H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyJPVOKYNKAOMHMD-SLFFLAALSA-N
MW376.54 g/mol
LogP3.55
Rot. Bonds8

About (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol

(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol (PubChem CID 75536203) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
PubChem CID75536203
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
SMILESCC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CC3)CC3CC3)O2)no1
InChIInChI=1S/C22H36N2O3/c1-22(2,3)21-11-17(23-27-21)10-18-8-9-19(25)20(26-18)14-24(12-15-4-5-15)13-16-6-7-16/h11,15-16,18-20,25H,4-10,12-14H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyJPVOKYNKAOMHMD-SLFFLAALSA-N
XLogP3.55
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol (CID 75536203) is (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol is CC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CC3)CC3CC3)O2)no1.
What is the InChIKey of (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The InChIKey is JPVOKYNKAOMHMD-SLFFLAALSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-22(2,3)21-11-17(23-27-21)10-18-8-9-19(25)20(26-18)14-24(12-15-4-5-15)13-16-6-7-16/h11,15-16,18-20,25H,4-10,12-14H2,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol has a molecular weight of 376.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol is sourced from PubChem (CID 75536203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).