methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C15H27N3O4 — CID 163122010

IUPACmethyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2NCN(C)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C15H27N3O4/c1-17-9-16-12-5-13(15(20)21-2)18(7-14(12)17)6-10-3-4-11(8-19)22-10/h10-14,16,19H,3-9H2,1-2H3/t10?,11?,12?,13-,14?/m0/s1
InChIKeyMVSMHFIVZHLLBR-PRTVBDMESA-N
MW313.40 g/mol
LogP-1.00
Rot. Bonds4

About methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163122010) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163122010
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Namemethyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2NCN(C)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C15H27N3O4/c1-17-9-16-12-5-13(15(20)21-2)18(7-14(12)17)6-10-3-4-11(8-19)22-10/h10-14,16,19H,3-9H2,1-2H3/t10?,11?,12?,13-,14?/m0/s1
InChIKeyMVSMHFIVZHLLBR-PRTVBDMESA-N
XLogP-1.00
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163122010) is methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1CC2NCN(C)C2CN1CC1CCC(CO)O1.
What is the InChIKey of methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is MVSMHFIVZHLLBR-PRTVBDMESA-N. The full InChI is InChI=1S/C15H27N3O4/c1-17-9-16-12-5-13(15(20)21-2)18(7-14(12)17)6-10-3-4-11(8-19)22-10/h10-14,16,19H,3-9H2,1-2H3/t10?,11?,12?,13-,14?/m0/s1.
What are the key properties of methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 313.40 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163122010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).