methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate

C20H27N3O5 — CID 166618432

IUPACmethyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCC3(CC1)C[C@](C)(O)[C@@H](O)CO3)n2C
InChIInChI=1S/C20H27N3O5/c1-19(26)12-20(28-11-16(19)24)6-8-23(9-7-20)18-21-14-10-13(17(25)27-3)4-5-15(14)22(18)2/h4-5,10,16,24,26H,6-9,11-12H2,1-3H3/t16-,19-/m0/s1
InChIKeyBXRBDPZGAJFLPQ-LPHOPBHVSA-N
MW389.45 g/mol
LogP1.23
Rot. Bonds2

About methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate

methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 166618432) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate
PubChem CID166618432
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCC3(CC1)C[C@](C)(O)[C@@H](O)CO3)n2C
InChIInChI=1S/C20H27N3O5/c1-19(26)12-20(28-11-16(19)24)6-8-23(9-7-20)18-21-14-10-13(17(25)27-3)4-5-15(14)22(18)2/h4-5,10,16,24,26H,6-9,11-12H2,1-3H3/t16-,19-/m0/s1
InChIKeyBXRBDPZGAJFLPQ-LPHOPBHVSA-N
XLogP1.23
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate (CID 166618432) is methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(N1CCC3(CC1)C[C@](C)(O)[C@@H](O)CO3)n2C.
What is the InChIKey of methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is BXRBDPZGAJFLPQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-19(26)12-20(28-11-16(19)24)6-8-23(9-7-20)18-21-14-10-13(17(25)27-3)4-5-15(14)22(18)2/h4-5,10,16,24,26H,6-9,11-12H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate?
methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166618432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).