(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C18H25ClN2O5 — CID 135113056

About (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 135113056) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 135113056
• Molecular Formula: C18H25ClN2O5
• Molecular Weight: 384.86 g/mol
• Exact Mass: 384.15
• IUPAC Name: (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2
• InChI: InChI=1S/C18H25ClN2O5/c1-17(24)11-18(26-10-15(17)22)5-7-21(8-6-18)16(23)20-13-9-12(19)3-4-14(13)25-2/h3-4,9,15,22,24H,5-8,10-11H2,1-2H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: XBJGALYEAFRCJI-RDJZCZTQSA-N
• XLogP: 2.25
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.86
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 135113056) is (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2.

What is the InChIKey of (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is XBJGALYEAFRCJI-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-17(24)11-18(26-10-15(17)22)5-7-21(8-6-18)16(23)20-13-9-12(19)3-4-14(13)25-2/h3-4,9,15,22,24H,5-8,10-11H2,1-2H3,(H,20,23)/t15-,17-/m0/s1.

What are the key properties of (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?

(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 135113056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).