4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid

C19H26ClN3O3 — CID 135388091

IUPAC4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(Cl)c(N3CC4(CCOCC4)C3)c2)CC1
InChIInChI=1S/C19H26ClN3O3/c20-16-2-1-15(12-21-5-7-22(8-6-21)18(24)25)11-17(16)23-13-19(14-23)3-9-26-10-4-19/h1-2,11H,3-10,12-14H2,(H,24,25)
InChIKeyFEWQAZAXHLZWLB-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.75
Rot. Bonds3

About 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 135388091) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID135388091
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(Cl)c(N3CC4(CCOCC4)C3)c2)CC1
InChIInChI=1S/C19H26ClN3O3/c20-16-2-1-15(12-21-5-7-22(8-6-21)18(24)25)11-17(16)23-13-19(14-23)3-9-26-10-4-19/h1-2,11H,3-10,12-14H2,(H,24,25)
InChIKeyFEWQAZAXHLZWLB-UHFFFAOYSA-N
XLogP2.75
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
CID 154031948
2-chloro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
CID 79695358
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
(4-chloropyrazol-1-yl)-[4-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118526524

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid (CID 135388091) is 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(Cl)c(N3CC4(CCOCC4)C3)c2)CC1.
What is the InChIKey of 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is FEWQAZAXHLZWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c20-16-2-1-15(12-21-5-7-22(8-6-21)18(24)25)11-17(16)23-13-19(14-23)3-9-26-10-4-19/h1-2,11H,3-10,12-14H2,(H,24,25).
What are the key properties of 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 379.89 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135388091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).