[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

C19H28N3O5+ — CID 66837943

IUPAC[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cc[n+](O)cc1
InChIInChI=1S/C19H27N3O5/c23-18(26-13-16-7-11-22(25)12-8-16)20-17-5-3-15(4-6-17)14-27-19(24)21-9-1-2-10-21/h7-8,11-12,15,17H,1-6,9-10,13-14H2,(H-,20,23,25)/p+1
InChIKeyCNYAYVQAUWPSPC-UHFFFAOYSA-O
MW378.45 g/mol
LogP2.23
Rot. Bonds5

About [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (PubChem CID 66837943) has the molecular formula C19H28N3O5+ and a molecular weight of 378.45 g/mol. Its IUPAC name is [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
PubChem CID66837943
Molecular FormulaC19H28N3O5+
Molecular Weight378.45 g/mol
Exact Mass378.20
IUPAC Name[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cc[n+](O)cc1
InChIInChI=1S/C19H27N3O5/c23-18(26-13-16-7-11-22(25)12-8-16)20-17-5-3-15(4-6-17)14-27-19(24)21-9-1-2-10-21/h7-8,11-12,15,17H,1-6,9-10,13-14H2,(H-,20,23,25)/p+1
InChIKeyCNYAYVQAUWPSPC-UHFFFAOYSA-O
XLogP2.23
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952392
[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952294
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
CID 87766641

Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (CID 66837943) is [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is O=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cc[n+](O)cc1.
What is the InChIKey of [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The InChIKey is CNYAYVQAUWPSPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O5/c23-18(26-13-16-7-11-22(25)12-8-16)20-17-5-3-15(4-6-17)14-27-19(24)21-9-1-2-10-21/h7-8,11-12,15,17H,1-6,9-10,13-14H2,(H-,20,23,25)/p+1.
What are the key properties of [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 66837943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).