(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid

C18H23IO3 — CID 118296164

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CC(I)C2)c1)C1CC1
InChIInChI=1S/C18H23IO3/c1-11(18(20)21)17(13-5-6-13)14-3-2-4-16(9-14)22-10-12-7-15(19)8-12/h2-4,9,11-13,15,17H,5-8,10H2,1H3,(H,20,21)/t11-,12?,15?,17-/m0/s1
InChIKeyGNUNXNVLTKYGDI-ZDJHQPCRSA-N
MW414.28 g/mol
LogP4.49
Rot. Bonds7

About (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118296164) has the molecular formula C18H23IO3 and a molecular weight of 414.28 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID118296164
Molecular FormulaC18H23IO3
Molecular Weight414.28 g/mol
Exact Mass414.07
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CC(I)C2)c1)C1CC1
InChIInChI=1S/C18H23IO3/c1-11(18(20)21)17(13-5-6-13)14-3-2-4-16(9-14)22-10-12-7-15(19)8-12/h2-4,9,11-13,15,17H,5-8,10H2,1H3,(H,20,21)/t11-,12?,15?,17-/m0/s1
InChIKeyGNUNXNVLTKYGDI-ZDJHQPCRSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123199473
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 123594613
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301878
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079
methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 118301846
(2S,3R)-3-hydroxy-3-[3-[[3-(3-methoxyphenyl)cyclopentyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301937
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid (CID 118296164) is (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2CC(I)C2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is GNUNXNVLTKYGDI-ZDJHQPCRSA-N. The full InChI is InChI=1S/C18H23IO3/c1-11(18(20)21)17(13-5-6-13)14-3-2-4-16(9-14)22-10-12-7-15(19)8-12/h2-4,9,11-13,15,17H,5-8,10H2,1H3,(H,20,21)/t11-,12?,15?,17-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 414.28 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118296164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).