benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate

C23H35NO4 — CID 134867278

IUPACbenzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
SMILESCCCC(CO)[C@]1(C)CCC[C@H]2C[C@H](C(C)C(=O)OCc3ccccc3)ON21
InChIInChI=1S/C23H35NO4/c1-4-9-19(15-25)23(3)13-8-12-20-14-21(28-24(20)23)17(2)22(26)27-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,25H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21+,23-/m0/s1
InChIKeyXRFOYHXGQNPREM-CLCMMNLESA-N
MW389.54 g/mol
LogP4.09
Rot. Bonds8

About benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate

benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate (PubChem CID 134867278) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
PubChem CID134867278
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Namebenzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
SMILESCCCC(CO)[C@]1(C)CCC[C@H]2C[C@H](C(C)C(=O)OCc3ccccc3)ON21
InChIInChI=1S/C23H35NO4/c1-4-9-19(15-25)23(3)13-8-12-20-14-21(28-24(20)23)17(2)22(26)27-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,25H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21+,23-/m0/s1
InChIKeyXRFOYHXGQNPREM-CLCMMNLESA-N
XLogP4.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate?
The IUPAC name of benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate (CID 134867278) is benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate.
What is the SMILES notation for benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate?
The canonical SMILES for benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate is CCCC(CO)[C@]1(C)CCC[C@H]2C[C@H](C(C)C(=O)OCc3ccccc3)ON21.
What is the InChIKey of benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate?
The InChIKey is XRFOYHXGQNPREM-CLCMMNLESA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-9-19(15-25)23(3)13-8-12-20-14-21(28-24(20)23)17(2)22(26)27-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,25H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21+,23-/m0/s1.
What are the key properties of benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate?
benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate has a molecular weight of 389.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate is sourced from PubChem (CID 134867278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).