2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone

C19H24Cl3NO5 — CID 134831830

IUPAC2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone
SMILESC=C[C@@]1(CO)N(C(=O)C(Cl)(Cl)Cl)C(O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C19H24Cl3NO5/c1-3-18(12-24)17(2,27)14(15(25)23(18)16(26)19(20,21)22)9-10-28-11-13-7-5-4-6-8-13/h3-8,14-15,24-25,27H,1,9-12H2,2H3/t14-,15?,17-,18-/m0/s1
InChIKeyBHICQNKFWSSNSD-WZFCQOSNSA-N
MW452.76 g/mol
LogP2.41
Rot. Bonds7

About 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone

2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 134831830) has the molecular formula C19H24Cl3NO5 and a molecular weight of 452.76 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID134831830
Molecular FormulaC19H24Cl3NO5
Molecular Weight452.76 g/mol
Exact Mass451.07
IUPAC Name2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone
SMILESC=C[C@@]1(CO)N(C(=O)C(Cl)(Cl)Cl)C(O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C19H24Cl3NO5/c1-3-18(12-24)17(2,27)14(15(25)23(18)16(26)19(20,21)22)9-10-28-11-13-7-5-4-6-8-13/h3-8,14-15,24-25,27H,1,9-12H2,2H3/t14-,15?,17-,18-/m0/s1
InChIKeyBHICQNKFWSSNSD-WZFCQOSNSA-N
XLogP2.41
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.76
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
CID 132583492
cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
CID 11426684
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-ol
CID 146252625
5,5-dimethyl-1-(2-phenylmethoxyethyl)imidazolidin-2-one
CID 21460407
(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
CID 10854806
2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 13457405
2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone (CID 134831830) is 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone is C=C[C@@]1(CO)N(C(=O)C(Cl)(Cl)Cl)C(O)[C@H](CCOCc2ccccc2)[C@]1(C)O.
What is the InChIKey of 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BHICQNKFWSSNSD-WZFCQOSNSA-N. The full InChI is InChI=1S/C19H24Cl3NO5/c1-3-18(12-24)17(2,27)14(15(25)23(18)16(26)19(20,21)22)9-10-28-11-13-7-5-4-6-8-13/h3-8,14-15,24-25,27H,1,9-12H2,2H3/t14-,15?,17-,18-/m0/s1.
What are the key properties of 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone?
2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 452.76 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[(2S,3S,4R)-2-ethenyl-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-4-(2-phenylmethoxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134831830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).