methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate

C17H19NO5 — CID 68685300

IUPACmethyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
SMILESCC#Cc1cc(C(=O)N2CCC2C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C17H19NO5/c1-5-6-11-9-12(10-14(21-2)15(11)22-3)16(19)18-8-7-13(18)17(20)23-4/h9-10,13H,7-8H2,1-4H3
InChIKeyFBZONZDQYOWIIE-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.46
Rot. Bonds4

About methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate

methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate (PubChem CID 68685300) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
PubChem CID68685300
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
SMILESCC#Cc1cc(C(=O)N2CCC2C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C17H19NO5/c1-5-6-11-9-12(10-14(21-2)15(11)22-3)16(19)18-8-7-13(18)17(20)23-4/h9-10,13H,7-8H2,1-4H3
InChIKeyFBZONZDQYOWIIE-UHFFFAOYSA-N
XLogP1.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylate
CID 68687693
3,4-dimethoxy-5-prop-1-ynylbenzoic acid
CID 68685838
methyl (2R)-1-(3-methoxy-4-methylbenzoyl)azetidine-2-carboxylate
CID 68682554
methyl (2R)-1-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoyl)azetidine-2-carboxylate
CID 68684071
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 69378911
(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 90823192
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
CID 68686344
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078
(2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylic acid
CID 69352193
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate (CID 68685300) is methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate is CC#Cc1cc(C(=O)N2CCC2C(=O)OC)cc(OC)c1OC.
What is the InChIKey of methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate?
The InChIKey is FBZONZDQYOWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-6-11-9-12(10-14(21-2)15(11)22-3)16(19)18-8-7-13(18)17(20)23-4/h9-10,13H,7-8H2,1-4H3.
What are the key properties of methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate?
methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate is sourced from PubChem (CID 68685300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).