ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H27ClN4O3 — CID 146279032

IUPACethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(n3cc(Cl)cn3)CC1)C2
InChIInChI=1S/C18H27ClN4O3/c1-2-26-18(24)23-16-7-15(8-17(23)12-25-11-16)21-5-3-14(4-6-21)22-10-13(19)9-20-22/h9-10,14-17H,2-8,11-12H2,1H3
InChIKeyPJXXKNRDGUJOOX-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.56
Rot. Bonds3

About ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 146279032) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID146279032
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Nameethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(n3cc(Cl)cn3)CC1)C2
InChIInChI=1S/C18H27ClN4O3/c1-2-26-18(24)23-16-7-15(8-17(23)12-25-11-16)21-5-3-14(4-6-21)22-10-13(19)9-20-22/h9-10,14-17H,2-8,11-12H2,1H3
InChIKeyPJXXKNRDGUJOOX-UHFFFAOYSA-N
XLogP2.56
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

ethyl 2,6-dimethyl-4-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 155147916
ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772346
ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360446
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
1-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]butan-2-ol
CID 110019596
ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138546211
2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
CID 138546212
ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360337
(2S)-1-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-methoxypropan-2-ol
CID 110019591
ethyl 4-oxo-4-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]butanoate
CID 97428021
7-(4-methylpyrazol-1-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 155458905
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 146279032) is ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2COCC1CC(N1CCC(n3cc(Cl)cn3)CC1)C2.
What is the InChIKey of ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PJXXKNRDGUJOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-2-26-18(24)23-16-7-15(8-17(23)12-25-11-16)21-5-3-14(4-6-21)22-10-13(19)9-20-22/h9-10,14-17H,2-8,11-12H2,1H3.
What are the key properties of ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 146279032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).