3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C19H25NO4 — CID 156607483

IUPAC3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1cc(CN2CC3C(C2)C3C(=O)O)ccc1OCC=C(C)C
InChIInChI=1S/C19H25NO4/c1-12(2)6-7-24-16-5-4-13(8-17(16)23-3)9-20-10-14-15(11-20)18(14)19(21)22/h4-6,8,14-15,18H,7,9-11H2,1-3H3,(H,21,22)
InChIKeyYZDCQNAMJFROKY-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.80
Rot. Bonds7

About 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 156607483) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID156607483
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1cc(CN2CC3C(C2)C3C(=O)O)ccc1OCC=C(C)C
InChIInChI=1S/C19H25NO4/c1-12(2)6-7-24-16-5-4-13(8-17(16)23-3)9-20-10-14-15(11-20)18(14)19(21)22/h4-6,8,14-15,18H,7,9-11H2,1-3H3,(H,21,22)
InChIKeyYZDCQNAMJFROKY-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042
[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 46986196
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
CID 77094156
3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607681
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625
[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol
CID 99936916
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid
CID 122559253
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 156607483) is 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is COc1cc(CN2CC3C(C2)C3C(=O)O)ccc1OCC=C(C)C.
What is the InChIKey of 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is YZDCQNAMJFROKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)6-7-24-16-5-4-13(8-17(16)23-3)9-20-10-14-15(11-20)18(14)19(21)22/h4-6,8,14-15,18H,7,9-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 156607483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).