(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid

C15H18O3 — CID 101184774

IUPAC(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
SMILESC=C[C@H](C1CC1)[C@H](C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C15H18O3/c1-3-13(10-4-5-10)14(15(16)17)11-6-8-12(18-2)9-7-11/h3,6-10,13-14H,1,4-5H2,2H3,(H,16,17)/t13-,14-/m1/s1
InChIKeyBREFUFUZBGMUNW-ZIAGYGMSSA-N
MW246.31 g/mol
LogP3.08
Rot. Bonds6

About (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid

(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid (PubChem CID 101184774) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
PubChem CID101184774
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
SMILESC=C[C@H](C1CC1)[C@H](C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C15H18O3/c1-3-13(10-4-5-10)14(15(16)17)11-6-8-12(18-2)9-7-11/h3,6-10,13-14H,1,4-5H2,2H3,(H,16,17)/t13-,14-/m1/s1
InChIKeyBREFUFUZBGMUNW-ZIAGYGMSSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770
(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(4-methoxyphenyl)pent-4-enamide
CID 164579276
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
CID 132608841
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168683655
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
CID 11808469
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid (CID 101184774) is (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid is C=C[C@H](C1CC1)[C@H](C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid?
The InChIKey is BREFUFUZBGMUNW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-13(10-4-5-10)14(15(16)17)11-6-8-12(18-2)9-7-11/h3,6-10,13-14H,1,4-5H2,2H3,(H,16,17)/t13-,14-/m1/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid?
(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 101184774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).