methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate

C21H37ClN3O4+ — CID 163136621

IUPACmethyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate
SMILESCOC(=O)[C@H]1CC2[NH2+]CN(CC3CCC(Cl)CC3)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C21H36ClN3O4/c1-28-21(27)19-8-18-20(11-24(19)10-16-6-7-17(12-26)29-16)25(13-23-18)9-14-2-4-15(22)5-3-14/h14-20,23,26H,2-13H2,1H3/p+1/t14?,15?,16?,17?,18?,19-,20?/m1/s1
InChIKeyKWFMYYNPBURCBN-ZGEWUOKXSA-O
MW431.00 g/mol
LogP0.14
Rot. Bonds6

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

methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate (PubChem CID 163136621) has the molecular formula C21H37ClN3O4+ and a molecular weight of 431.00 g/mol. Its IUPAC name is methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate
PubChem CID163136621
Molecular FormulaC21H37ClN3O4+
Molecular Weight431.00 g/mol
Exact Mass430.25
IUPAC Namemethyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate
SMILESCOC(=O)[C@H]1CC2[NH2+]CN(CC3CCC(Cl)CC3)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C21H36ClN3O4/c1-28-21(27)19-8-18-20(11-24(19)10-16-6-7-17(12-26)29-16)25(13-23-18)9-14-2-4-15(22)5-3-14/h14-20,23,26H,2-13H2,1H3/p+1/t14?,15?,16?,17?,18?,19-,20?/m1/s1
InChIKeyKWFMYYNPBURCBN-ZGEWUOKXSA-O
XLogP0.14
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163125775
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
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163163882
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163152826
methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927
methyl (2S)-3-(cyclopropylmethyl)-2-hydroxy-1,3-oxazolidine-5-carboxylate
CID 176657201
methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 42429826
methyl 1-(cyclopentylmethyl)azetidine-2-carboxylate
CID 112581184
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
methyl 1-(2-cyclopropylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632988
methyl 4-hydroxy-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-2-carboxylate
CID 154796496

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate?
The IUPAC name of methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate (CID 163136621) is methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate.
What is the SMILES notation for methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate?
The canonical SMILES for methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate is COC(=O)[C@H]1CC2[NH2+]CN(CC3CCC(Cl)CC3)C2CN1CC1CCC(CO)O1.
What is the InChIKey of methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate?
The InChIKey is KWFMYYNPBURCBN-ZGEWUOKXSA-O. The full InChI is InChI=1S/C21H36ClN3O4/c1-28-21(27)19-8-18-20(11-24(19)10-16-6-7-17(12-26)29-16)25(13-23-18)9-14-2-4-15(22)5-3-14/h14-20,23,26H,2-13H2,1H3/p+1/t14?,15?,16?,17?,18?,19-,20?/m1/s1.
What are the key properties of methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate?
methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate has a molecular weight of 431.00 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[(4-chlorocyclohexyl)methyl]-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-1-ium-6-carboxylate is sourced from PubChem (CID 163136621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).