[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate

C19H26ClN3O4 — CID 87174562

IUPAC[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC1CCC(COC(=O)N2CCCC2)CC1)c1cccnc1Cl
InChIInChI=1S/C19H26ClN3O4/c1-22(16-5-4-10-21-17(16)20)18(24)27-15-8-6-14(7-9-15)13-26-19(25)23-11-2-3-12-23/h4-5,10,14-15H,2-3,6-9,11-13H2,1H3
InChIKeyXGHVECRXMNKZEZ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.10
Rot. Bonds4

About [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate

[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate (PubChem CID 87174562) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate
PubChem CID87174562
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC1CCC(COC(=O)N2CCCC2)CC1)c1cccnc1Cl
InChIInChI=1S/C19H26ClN3O4/c1-22(16-5-4-10-21-17(16)20)18(24)27-15-8-6-14(7-9-15)13-26-19(25)23-11-2-3-12-23/h4-5,10,14-15H,2-3,6-9,11-13H2,1H3
InChIKeyXGHVECRXMNKZEZ-UHFFFAOYSA-N
XLogP4.10
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[methyl(pyridin-3-yl)carbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate
CID 66837807
[4-[(3-hydroxy-2-pyridinyl)methylcarbamoyloxy]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 140615191
[4-(pyridin-2-ylmethoxycarbonyloxy)cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952291
[4-(2-pyridin-4-ylethylcarbamoyloxy)cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56953269
1-(2-chloro-3-pyridinyl)-1-methylurea
CID 87395071
(2-chloro-3-pyridinyl) azetidine-1-carboxylate
CID 169229257
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952294
ethyl 3-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 133080995
(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662189

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate (CID 87174562) is [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate is CN(C(=O)OC1CCC(COC(=O)N2CCCC2)CC1)c1cccnc1Cl.
What is the InChIKey of [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate?
The InChIKey is XGHVECRXMNKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-22(16-5-4-10-21-17(16)20)18(24)27-15-8-6-14(7-9-15)13-26-19(25)23-11-2-3-12-23/h4-5,10,14-15H,2-3,6-9,11-13H2,1H3.
What are the key properties of [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate?
[4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-3-pyridinyl)-methylcarbamoyl]oxycyclohexyl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 87174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).