methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate

C20H26O3 — CID 10969055

IUPACmethyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate
SMILESCCC#CC[C@H]1[C@@H](CC(=O)OC)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H26O3/c1-3-4-6-11-18-17(14-20(21)22-2)12-13-19(18)23-15-16-9-7-5-8-10-16/h5,7-10,17-19H,3,11-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyHSGFXUMFKVXMIK-QYZOEREBSA-N
MW314.43 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate

methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate (PubChem CID 10969055) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate
PubChem CID10969055
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate
SMILESCCC#CC[C@H]1[C@@H](CC(=O)OC)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H26O3/c1-3-4-6-11-18-17(14-20(21)22-2)12-13-19(18)23-15-16-9-7-5-8-10-16/h5,7-10,17-19H,3,11-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyHSGFXUMFKVXMIK-QYZOEREBSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087721
(r,s)-1-Phenylethyl decanoate
CID 85776654
ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
CID 11196702
Ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate
CID 11407088
(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10948711
(3S,4S)-3-Hexyl-4-[(2R)-2-(phenylmethoxy)tridecyl]-2-oxetanone
CID 10026514
(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one
CID 10966803
(3S,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one
CID 13995859
1-O-benzyl 5-O-ethyl 2-hexylpentanedioate
CID 102346454
5-(Benzyloxy)-5-oxopentyl 2-butyloctanoate
CID 172558878
alpha-Phenylpentyl camphorate
CID 114525
methyl (1R,2R,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate (CID 10969055) is methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate is CCC#CC[C@H]1[C@@H](CC(=O)OC)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate?
The InChIKey is HSGFXUMFKVXMIK-QYZOEREBSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-4-6-11-18-17(14-20(21)22-2)12-13-19(18)23-15-16-9-7-5-8-10-16/h5,7-10,17-19H,3,11-15H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate?
methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate has a molecular weight of 314.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate is sourced from PubChem (CID 10969055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).