[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

C19H26ClN3O4 — CID 56952294

IUPAC[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cccc(Cl)n1
InChIInChI=1S/C19H26ClN3O4/c20-17-5-3-4-16(21-17)13-26-18(24)22-15-8-6-14(7-9-15)12-27-19(25)23-10-1-2-11-23/h3-5,14-15H,1-2,6-13H2,(H,22,24)
InChIKeyQINBRCJWGVIZBW-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.75
Rot. Bonds5

About [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (PubChem CID 56952294) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
PubChem CID56952294
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cccc(Cl)n1
InChIInChI=1S/C19H26ClN3O4/c20-17-5-3-4-16(21-17)13-26-18(24)22-15-8-6-14(7-9-15)12-27-19(25)23-10-1-2-11-23/h3-5,14-15H,1-2,6-13H2,(H,22,24)
InChIKeyQINBRCJWGVIZBW-UHFFFAOYSA-N
XLogP3.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 66837943
[4-(pyridin-2-ylmethoxycarbonyloxy)cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952291
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
[4-[(3-hydroxy-2-pyridinyl)methylcarbamoyloxy]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 140615191
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
[4-(2-pyridin-4-ylethylcarbamoyloxy)cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56953269
benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933687
[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate
CID 87174562
ethyl 4-[[6-(piperidine-1-carbonyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109095151
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (CID 56952294) is [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is O=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1cccc(Cl)n1.
What is the InChIKey of [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The InChIKey is QINBRCJWGVIZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c20-17-5-3-4-16(21-17)13-26-18(24)22-15-8-6-14(7-9-15)12-27-19(25)23-10-1-2-11-23/h3-5,14-15H,1-2,6-13H2,(H,22,24).
What are the key properties of [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 56952294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).