(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride

C27H30ClNO3 — CID 18567

IUPAC(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride
SMILESC[NH+]1CCCC1COC(=O)C(OCc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H29NO3.ClH/c1-28-19-11-18-25(28)21-30-26(29)27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)31-20-22-12-5-2-6-13-22;/h2-10,12-17,25H,11,18-21H2,1H3;1H
InChIKeyKHZOVTCGYKJECR-UHFFFAOYSA-N
MW451.99 g/mol
LogP0.37
Rot. Bonds8

About (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride

(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride (PubChem CID 18567) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride.

Molecular Properties

Compound Name(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride
PubChem CID18567
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride
SMILESC[NH+]1CCCC1COC(=O)C(OCc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H29NO3.ClH/c1-28-19-11-18-25(28)21-30-26(29)27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)31-20-22-12-5-2-6-13-22;/h2-10,12-17,25H,11,18-21H2,1H3;1H
InChIKeyKHZOVTCGYKJECR-UHFFFAOYSA-N
XLogP0.37
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethylpiperidin-4-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrochloride
CID 57376749
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 10155959
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
CID 23336632
benzyl 2-amino-2-phenylpropanoate
CID 54322564
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
methoxy-phenyl-phenylmethoxymethanol
CID 168654991
benzyl cyclopentylsulfanylformate
CID 156510763
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride?
The IUPAC name of (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride (CID 18567) is (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride.
What is the SMILES notation for (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride?
The canonical SMILES for (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride is C[NH+]1CCCC1COC(=O)C(OCc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride?
The InChIKey is KHZOVTCGYKJECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3.ClH/c1-28-19-11-18-25(28)21-30-26(29)27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)31-20-22-12-5-2-6-13-22;/h2-10,12-17,25H,11,18-21H2,1H3;1H.
What are the key properties of (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride?
(1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride has a molecular weight of 451.99 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-1-ium-2-yl)methyl 2,2-diphenyl-2-phenylmethoxyacetate chloride is sourced from PubChem (CID 18567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).