trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid

C22H23NO5 — CID 54427601

IUPACtrans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=CC(=O)O)[C@@]1(CCc1cccc(Oc2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H23NO5/c1-21(2)17(11-12-19(24)25)22(21,20(26)27)14-13-15-7-6-10-18(23-15)28-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t17-,22+/m1/s1
InChIKeyWFFOVQPMSHYOHN-VGSWGCGISA-N
MW381.43 g/mol
LogP4.17
Rot. Bonds8

About trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 54427601) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID54427601
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nametrans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=CC(=O)O)[C@@]1(CCc1cccc(Oc2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H23NO5/c1-21(2)17(11-12-19(24)25)22(21,20(26)27)14-13-15-7-6-10-18(23-15)28-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t17-,22+/m1/s1
InChIKeyWFFOVQPMSHYOHN-VGSWGCGISA-N
XLogP4.17
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid (CID 54427601) is trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C=CC(=O)O)[C@@]1(CCc1cccc(Oc2ccccc2)n1)C(=O)O.
What is the InChIKey of trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is WFFOVQPMSHYOHN-VGSWGCGISA-N. The full InChI is InChI=1S/C22H23NO5/c1-21(2)17(11-12-19(24)25)22(21,20(26)27)14-13-15-7-6-10-18(23-15)28-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t17-,22+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-carboxyethenyl)-2,2-dimethyl-1-[2-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54427601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).