methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate

C17H21BrO3 — CID 139043053

IUPACmethyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1[C@@H](C)[C@H](c2ccc(Br)cc2)C[C@@]1(O)C(=O)OC
InChIInChI=1S/C17H21BrO3/c1-10(2)15-11(3)14(9-17(15,20)16(19)21-4)12-5-7-13(18)8-6-12/h5-8,11,14-15,20H,1,9H2,2-4H3/t11-,14+,15+,17-/m0/s1
InChIKeyMXGWHQMLVKJAQJ-OFSOMGBPSA-N
MW353.26 g/mol
LogP3.67
Rot. Bonds3

About methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate

methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 139043053) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID139043053
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Namemethyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1[C@@H](C)[C@H](c2ccc(Br)cc2)C[C@@]1(O)C(=O)OC
InChIInChI=1S/C17H21BrO3/c1-10(2)15-11(3)14(9-17(15,20)16(19)21-4)12-5-7-13(18)8-6-12/h5-8,11,14-15,20H,1,9H2,2-4H3/t11-,14+,15+,17-/m0/s1
InChIKeyMXGWHQMLVKJAQJ-OFSOMGBPSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102173225
ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 134943686
Ethyl 4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 135033457
4-(4-Bromophenyl)-2-hydroxy-4-methyl-2-trifluoromethyl-valeric acid ethyl ester
CID 17935607
4-(4-Bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 160681863
Propan-2-yl 1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73806872
methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylvinyl)cyclopentane-1-carboxylate
CID 86276421
methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate
CID 86276422
methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate
CID 86276423
methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(1-phenylvinyl)cyclopentane-1-carboxylate
CID 86276424
methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-((E)-styryl)cyclopentane-1-carboxylate
CID 86276426
methyl (1R,2S,3R,4S)-2-((E)-hex-1-en-1-yl)-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
CID 86276427

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 139043053) is methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@@H]1[C@@H](C)[C@H](c2ccc(Br)cc2)C[C@@]1(O)C(=O)OC.
What is the InChIKey of methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is MXGWHQMLVKJAQJ-OFSOMGBPSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-10(2)15-11(3)14(9-17(15,20)16(19)21-4)12-5-7-13(18)8-6-12/h5-8,11,14-15,20H,1,9H2,2-4H3/t11-,14+,15+,17-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 139043053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).