benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate

C22H26N2O4 — CID 170387672

IUPACbenzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc[n+]([O-])c(OC2[C@H]3CCC[C@@H]23)c1
InChIInChI=1S/C22H26N2O4/c1-22(2,23-21(25)27-14-15-7-4-3-5-8-15)16-11-12-24(26)19(13-16)28-20-17-9-6-10-18(17)20/h3-5,7-8,11-13,17-18,20H,6,9-10,14H2,1-2H3,(H,23,25)/t17-,18+,20?
InChIKeyFRXXZCSFYRJPSI-UFRUDQCGSA-N
MW382.46 g/mol
LogP3.66
Rot. Bonds6

About benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate

benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate (PubChem CID 170387672) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
PubChem CID170387672
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc[n+]([O-])c(OC2[C@H]3CCC[C@@H]23)c1
InChIInChI=1S/C22H26N2O4/c1-22(2,23-21(25)27-14-15-7-4-3-5-8-15)16-11-12-24(26)19(13-16)28-20-17-9-6-10-18(17)20/h3-5,7-8,11-13,17-18,20H,6,9-10,14H2,1-2H3,(H,23,25)/t17-,18+,20?
InChIKeyFRXXZCSFYRJPSI-UFRUDQCGSA-N
XLogP3.66
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170323241
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175958852
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate (CID 170387672) is benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1cc[n+]([O-])c(OC2[C@H]3CCC[C@@H]23)c1.
What is the InChIKey of benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate?
The InChIKey is FRXXZCSFYRJPSI-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,23-21(25)27-14-15-7-4-3-5-8-15)16-11-12-24(26)19(13-16)28-20-17-9-6-10-18(17)20/h3-5,7-8,11-13,17-18,20H,6,9-10,14H2,1-2H3,(H,23,25)/t17-,18+,20?.
What are the key properties of benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate?
benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 170387672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).